http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/direct_frame_top.

cgi

Spectral Database for

Organic Compounds SDBS

SDBS Compounds and Spectral Search

ompound Name: Atoms: Spectrum: 

Check the spectra of your interest.
C(Carbon)  to 
                     MS  IR
match partial
H(Hydrogen)  to 
 13C NMR  Raman
  N(Nitrogen)  to 
 1H NMR  ESR
O(Oxygen)  to 
olecular Formula: IR Peaks(cm-1): Allowance
F(Fluorine)  to  ± 10

H, then the other elements are "," or space is the separator for multiple peaks.
Cl(Chlorine)  to  Use "-", to set a range:. eg. 550-750,1650 3000-
habetical order, "%,*" for the wild card 
80
olecular Weight: Br(Bromine)  to  Transmittance <   %
13
 to  I(Iodine) C NMR Shift(ppm): Allowance
 to 
mbers between left and right columns ± 2.0
to the first place of a decimal point S(Sulfur)  to  "," is the separator for multiple shifts, eg. 129.3,18.4,...
AS Registry No.: P(Phosphorus)  to  No shift regions:
Range defined by two numbers separated by a space, eg. 110 7
Si(Silicon)  to  1
*" for the wild card. H NMR Shift(ppm): Allowance
Numbers between left and right
DBS No.:  columns.
± 0.2

*" for the wild card.

No shift regions:
MS Peaks and intensities:

Mass and its intensity are a set of data

separated by a space, eg. 110 22,..
earch 20hit Molecular Weight
  Hit:                                                          Sort by:                                                                   
Ascending Order
 
(c) National Institute of Advanced Industrial Science and Technology (AIST)
 http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html

http://www.google.co.in/#hl=en&source=hp&biw=1600&bih=805&q=http%3A%2F%2Fwww.wfu.edu
%2F~ylwong%2Fchem%2Fnmr
%2Fh1%2Findex.html&btnG=Google+Search&aq=f&aqi=&aql=&oq=&gs_rfai=&fp=4a103f5075d93df6

1. 1H NMR - Intro - WFU

During Chemistry 222 lab you will be using NMR extensively to help assign structures to ...Use
the index on the left to choose which topic you want to go. ...

Integration - Splitting - Chemical Shift - Web Resources

www.wfu.edu/~ylwong/chem/nmr/h1/ - Cached - Similar

2. 1H NMR - Num of Diff Hydrogens - WFU

Chem Tutor (N.M.R. Tutorial) http://www.upb.pitt.edu:89/index.htm. Program written by
D.S.Soriano and students at U. Pittsburgh -Bradford and tested with ...
www.wfu.edu/~ylwong/chem/nmr/h1/webresource.html - Cached - Similar

3. Wake Forest University Webserver Stats - WFU

Slurp/3.0; http://help.yahoo.com/help/us/ysearch/slurp) 11166 482694622
188 .... 77http://www.wfu.edu/~ylwong/chem/nmr/h1/integration.html 767 7140083
320 .... 220 0 0 0 /index.php 218 166364 836 19 /finaid/css/wfu-win.css 217 19881564 ...
www.wfu.edu/access.html - Cached - Similar

4. What is/ how do you calculate the chemical shift in an NMR ...

14 Oct 2009 ... HTM - se this as a guide to chemical shifts for protons in certain
environments. http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html - Guide ...
answers.yahoo.com › ... › Chemistry - Cached - Similar

5. organic chemistry help, 2010 Best of the Web

NMR. http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html · http://organicchemistryreview.
com/spectroscopy.html. Chemistry Experiments at Home ...
www.aceorganicchem.com/resources.html - United States - Cached - Similar

6. Printable Version - OChemTutor.com

Nobel Prize in chemistry winners: http://almaz.com/nobel/chemistry/chemistry.html.
Spectroscopy: http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html (one of ...
ochemtutor.com/mainsite/index.php?module...user... - Cached

7. The best wesites for organic chemistry study(页 1) - 化学综合- 新 ...

 - [ Translate this page ]
 2009 年 9 月 15 日 ... <a href="http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html"
target="_blank">http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html</a><br /> ...
www.xinkexue.com/bbs/archiver/tid-2739.html - China - Cached

8. ‫دانلود نرم افزار شیمی و کتاب شیمی‬

 - [ Translate this page ]

1 ‫آگوست‬
2009 ... NMR. http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html · http://organicchemistr
yreview.com/spectroscopy.html. Chemistry Experiments at Home ...
chemestan.blogfa.com/ - Cached - Similar

9. Web resources for spectroscopy:

http://www.wfu.edu/~ylwong/chem/nmr/h1/ ... IR, MS, NMR wizards: http://www.chem.uni-
potsdam.de/tools/index.html. UV-Vis spectroscopy ...
home.uva.nl/r.m.williams/spectroscopy-tools.htm - Cached - Similar

10. Google Directory - Science > Chemistry > Nuclear Magnetic ...

Proton NMR Tutorial - http://www.wfu.edu/~ylwong/nmr/ ... Tutorial About
- http://uhavax.hartford.edu/chemistry/pdb/nmr/index.html. Basic NMR Theory ...
www.google.com › ... › Theory - Cached - Similar

 Everything
More

 Thiruchirapalli, Tamil Nadu

Change location

Search Options

o The web
o Pages from India
More search tools

12345678910Next

Search
http://www.wfu.edu/~ylwong/chem/nmr/h1/index.html

1
H NMR Spectroscopy for CHM 222L Professor: S. Bruce King | Programming & Design: Yue-Ling Wong

1
Topics >>>  H NMR Intrepretation Tutorial

NMR Intro Proton Nuclear Magnetic Resonance (1H NMR) Spectroscopy is a

powerful method used in the determination of the structure of
  No. of Diff. Hydrogens unknown organic compounds.

  Integration During Chemistry 222 lab you will be using NMR extensively to help
assign structures to two unknown organic compounds and this tutorial
  Chemical Shift and exercises will hopefully help you solve your unknown.

  Splitting To remind you of some things that you probably already know about
the basic workings of an NMR and interpreting NMR spectra:
  Web Resources
The 1H NMR spectrum of an organic compound provides
information concerning:
Practice >>> 
 the # of different types of hydrogens present in the molecule
 Predict Spectrum I:  the relative #'s of the different types of hydrogens
                                                               the electronic environment of the different types of hydrogens
 the number of hydrogen "neighbor" a hydrogen has

Use the index on the left to choose which topic you want to go.
 Predict Spectrum II: If you feel pretty good about your knowledge of NMR, you should go
                                                               directly to the exercises. If not, maybe you could visit the tutorial
pages and take the included quizzes to help you remember.

 Peak Assignments:
                                                              

quick review

 
1
H NMR Spectroscopy for CHM 222L Professor: S. Bruce King | Programming & Design: Yue-Ling Wong

Summary

Number of Different Hydrogens

Every chemically distinct hydrogen or group of hydrogens will give a resonance in the NMR spectra.

Integration
The area under the NMR resonance is proportional to the number of hydrogens which that resonance
represents. In this way, by measuring or integrating the different NMR resonances, information
regarding the relative numbers of chemically distinct hydrogens can be found. Experimentally, the
integrals will appear as a line over the NMR spectrum.

Integration only gives information on the relative number of different hydrogens, not the absolute
number.

Chemical Shift
Typical chemical shifts in proton nmr spectra 

Structure chemical shift (ppm)

RCH3 0.8 - 1.2

R2CH2 1.1 - 1.5

R3CH ~1.5

ArCH3 2.2 - 2.5

R2NCH3 2.2 - 2.6

R2CHOR 3.2 - 4.3

R2CHCl 3.5 - 3.7

RC(=O)CHR2 2.0 - 2.7

RCHCR=CR2 ~1.7

RC=CH 4.9 - 5.9

ArH 6.0 - 8.0

RC(=O)H 9.4 - 10.4

RCCH 2.3 - 2.9

R2NH 2-4

ROH 1-6

ArOH 6-8
RCO2H 10 - 12

Splitting
NMR provides information on how many hydrogen neighbors exist for a particular hydrogen or group
of equivalent hydrogens. In general, an NMR resonance will be split into N + 1 peaks where N =
number of hydrogens on the adjacent atom or atoms.

No. of H's on the adjacent atoms Splitting pattern

0 a single peak, a singlet

1 split into two peaks of equal size, a doublet

2 three peaks with an area in the ratio of 1:2:1, a triplet

four peaks with an area in the ratio of 1:3:3:1,

3
a quartet

 
http://www.chem.ucla.edu/harding/orglinks.html

http://www.google.co.in/search?
q=llnl+gov+msds+org+chem+Web+sters+Org+Chem&channel=linkdoctor

http://www.chemconnections.org/Websters/spectroscopy.html

Light & Spectroscopy   9/01

General * Spectroscopy * NMR * IR * Mass Spectrometry * UV/

Visible * Problems & Questions * Circular Dichroism &
ORD * Astronomical Spectroscopy

General:

Encyclopedia: Optical Spectroscopy & Radiation 

http://members.tripod.com/~IgorIvanov/physics/spectroscopy.html

ChemDex Links 
http://www.chemdex.org/chemdex/spectroscopy.html
Light and Optics Arizona State University 
http://acept.la.asu.edu/PiN/rdg/readings.shtml

Dictionary of Photonics   Photonics:Light and the Transmission of

Information 
http://www.photonicsdictionary.com 

Spectroscopy:

Intoduction to Spectroscopy  from Brian Tissue and the Chemistry

Hypermedia Project 
http://www.chem.vt.edu/chem-ed/

Spectroscopy Index: http://www.chem.vt.edu/chem-ed/ac-basic.html 

 
Spectroscopy from Professor Reusch's organic chemistry course at Michigan
State University 
http://www.cem.msu.edu/~reusch/OrgPage/VirtualText/Spectrpy/spectro.htm

Spectroscopy (The Wilson Group, University of California, San

Diego) General Background and Theory from a Physical Chemistry
perspective. Presentation style materials.

Spectroscopic Techniques: A large informational collection on many

spectroscopic applications from the University of Adelaide 
http://www.chemistry.adelaide.edu.au/external/Soc-Rel/Content/ac-
meths.htm#spectroscopy

Spectroscopy Resources: A large collection of useful links from the Chemical

Institute of Canada (CIC: Hamilton Section) 
http://www.netaccess.on.ca/~dbc/cic_hamilton/spect.html

Raman Spectroscopy Explained 

http://www-personal.umich.edu/~jshaver/virtual/explain.html

Virtually Raman    http://www-

personal.umich.edu/~jshaver/virtual/schematic.html

Spectral Data Base System for Organic Compounds SDBS: Integrated

Spectral Data Base System for Organic Compounds, a searchable database that
contains: MS (ca 18,000 spectra), 13C NMR (ca 9,700 spectra), Compound
Dictionary, 1H NMR (ca 10,100 spectra, 29,000 compounds) with plans to add
ESR, IR and Raman.

NMR:

The Basics of NMR: Dr. Joseph Hornak 

http://www.cis.rit.edu/htbooks/nmr/nmr-main.htm

Introduction to NMR: Gregory Brust, University of Southern Mississippi 

http://www.psrc.usm.edu/macrog/nmr.htm

Introduction to NMR and its History: NMR Laboratory, University of Oulu,

Finland 
http://www.student.oulu.fi/~pingman/nmrlabra/nmrlab.htm

NMR Spectroscopy for the Student Six Lectures from Prof. Henry Rzepa,

Imperial College, London 
 

Spectroscopy for the Organic Chemistry Student from Professor Paul R.

Young: University of Illinois, Chicago Organic Chemistry
OnLine:Spectroscopy
Section VIb: 1H & 13C NMR
Problem Set
1
H & 13C NMR Problem Set

Proton Chemical Shift Table California State University, Stanislaus

Proton NMR Wizard from Steffan (St.) Thomas, University of Potsdam,

Germany. A query based nmr tool in English and German. Useful in self-
learning-testing applications. Supply a chemical shift value and a table of
possibilities is produced with ranges of chemical shifts. Pages are cleanly
designed and the built-in search engine works well.
13
C Chemical Shift Calculator University of Potsdam, Germany, Produces 13C
spectra for phenyls, biphenyls, pyridines and pyridazines http://www.chem.uni-
potsdam.de/calcnmr.html
WebSpectra: NMR and IR Problems, Prof. Craig Merlic
UCLA http://www.chem.ucla.edu/~webspectra/

Introduction to Nuclear Magnetic Resonance (The Wilson Group,

University of California, San Diego) A collection of JPEG files and
animations that can be used as lecture tools which highlight the applications
and theoretical foundations of NMR. Can adapt files to color transparencies.

Analyses of 2D NOESY Proton NMR Spectra 3D Structure of DNA: Henry

Rzepa, Imperial College, London and Interleukin-8: M. Hargreaves, Glaxo.

BioMagResBank NMR Macromolecule database: proteins, peptides and

nucleic acids: University of Wisconsin.

The FT NMR Free Induction Decay Archive An archive of 1H and 13C

NMR spectra in FID form, ready for processing by two common off-line NMR
software programs (NUTS and Felix): Prof. Craig Fryhle, Pacific Lutheran
University.

ACD/SpecViewer 4.0 Freeware 

http://www.acdlabs.com/download/specview.html 
A new program  for viewing and representing processed spectra of
different types (NMR, MS, UV, visible, IR, NIR and Raman spectra)
through one interface. Requires Chem Sketch. 
Also available: commercial software that can simulate NMR spectra of
molecules that you draw. One program for 1H and another for 13C.
Currently windows version only. Free viewer available. Can download
demos and viewer over the internet.

http://www.cherwell.com 
Commercial "gnmr" software simulates NMR spectra of any spin
nuclei using the same program. Can input structures from ISIS Draw,
ChemWindows or ChemIntosh. Windows and Mac versions available. The
program currently does not integrate areas under signals. Downloadable
demo available.

IR: 
 
Spectroscopy for the Organic Chemistry Student from Professor Paul R.
Young: University of Illinois, Chicago Organic Chemistry
OnLine:Spectroscopy
Section VIa: Infrared Spectroscopy
Problem Set
Infrared Spectroscopy Problem Set

Introduction to IR: UCLA 

http://www.chem.ucla.edu/~webspectra/irintro.html

  
WebSpectra: NMR and IR Problems, Prof. Craig Merlic
UCLA http://www.chem.ucla.edu/~webspectra/
IR Problems: A small set from Whitworth College 
http://www.whitworth.edu/academic/department/chemistry/classes/chem
/ch278/problems/irprobs.htm

Infrared Basic Tutorial with practice problems California State

University, Stanislaus

Animated Infra-Red Spectroscopy (AIRS)  Interactive collection of spectra

accompanied by animations of corresponding molecular vibrations. Developed
by: Justin Ellsworth, Bryan Stramecki and Abby Parrill, Michigan State
University

IR-Tutor: A highly engaging, interactive tutorial program which provides a

complete background of the theory and practice of IR used for structural
analysis. http://www.columbia.edu/cu/chemistry/edison/IRTutor.html

$29.95 from John

Wiley http://www.wiley.com/Corporate/Website/Objects/Products/0,904
9,16879,00.html

FTIR Spectra tied to Chime and ChemDraw with molecular motion examples.

Similar in idea to IR-Tutor 
http://wwwchem.uwimona.edu.jm:1104/spectra/IRIndex.html

TeleSpec: IR Spectral Simulator 

http://www2.chemie.uni-erlangen.de/services/telespec/
irYdium Project's IR simulator Carnegie Mellon; Java Applet 
http://ir.chem.cmu.edu/irproject/applets/spectro/Applet.asp

Background http://ir.chem.cmu.edu/irproject/applets/spectro/

IR Wizard from Steffan (St.) Thomas, University of Potsdam, Germany.

A query based tool in English and German. Useful in self-learning-testing
applications. Supply a wave number (cm-1) and a table of possibilities is
produced with chemical functions that have the value within their range of peak
frequencies. Pages are cleanly designed and the built-in search engine works
well. 

NIST Chemistry Webbook 

http://webbook.nist.gov/chemistry 
Free government database that includes numerous compounds. Provides a
variety of data: physical, thermodynamic and spectroscopic. IR and MS
spectra available for a portion of the compounds in the data base. An
excellent resource.

Calculate IR/Raman Spectra using Smiles strings: 

http://zabib.chemie.uni-erlangen.de/services/vrmlvib/index.html

Mass Spectrometry:

Mass Spectrometer Animated Tutorial Dr. Thomas Poon, Colby

Collegemass spectrometer Shockwave Interactive Tutorial: Instrument
Function, Data Generation, Intrepretation and More. (127 kB) 
 

Spectroscopy for the Organic Chemistry Student from Professor Paul R.

Young: University of Illinois, Chicago Organic Chemistry
OnLine:Spectroscopy
Section VIc: Mass Spectroscopy
Problem Set
Mass Spectroscopy Problem Set

Mass Spectrometry Tutorial California State University, Stanislaus

MS Fragment Wizard from Steffan (St.) Thomas, University of Potsdam,
Germany. A query based tool in English and German. Useful in self-
learning-testing applications. Supply m/e value and a list of possibilities for
the fragment or mass loss fragment is produced with links to exact mass
and isotope distribution calculators. Pages are cleanly designed and the built-
in search engine works well.

Spectral Data Base System for Organic Compounds SDBS: Integrated

Spectral Data Base System for Organic Compounds, a searchable database that
contains: MS (ca 18,000 spectra), 13C NMR (ca 9,700 spectra), Compound
Dictionary, 1H NMR (ca 10,100 spectra, 29,000 compounds) with plans to add
ESR, IR and Raman. 
 

GC/MS for Chromatographers University of Akron GS/MS: A short

course for chromatographers familiar with GC.

NIST Chemistry Webbook 

http://webbook.nist.gov/chemistry 
Free government database that includes numerous compounds. Provides a
variety of data: physical, thermodynamic and spectroscopic. IR and MS
spectra available for a portion of the compounds in the data base. An
excellent resource.

UV/Visible:

Background and Instrument Guide from Brian Tissue and the Chemistry

Hypermedia Project 
http://www.chem.vt.edu/chem-ed/spec/uv-vis/uv-vis.html

Theoretical Principles with quiz from Sheffield Hallam University 

http://www.shu.ac.uk/schools/sci/chem/tutorials/molspec/uvvisab1.htm

Outline and problems: Neil Glagovich, Central Connecticut State University 

http://www.chemistry.ccsu.edu/glagovich/teaching/472/uvvis/uvvis.html

Determine and unknown gas from its emission spectrum: Interactive

Shockwave comparative activity from the Kansa State University 
http://phys.educ.ksu.edu/vqm/html/emission.html
Questions & Problems:

CombinedSpectroscopy Problems On-Line: Sixty four

problems ( Containing IR, 1H and 13C NMR and MS, rated Easy, Moderate
and Difficult; Answers available to Instructors.) From: Professor Smith's
Group, University of Notre Dame.

WebSpectra: Seventy two NMR and IR Problems, Prof. Craig Merlic

UCLA 
http://www.chem.ucla.edu/~webspectra/

Spectroscopy for the Organic Chemistry Student from Professor Paul R.

Young: University of Illinois, Chicago Organic Chemistry OnLine:

Multiple Choice Quiz: Spectroscopy

Thirteen NMR Problems from the University of Sydney 

http://assign2.chem.usyd.edu.au/thirdyear/organic/field/nmr/index.htm 

Circular Dichroism Spectroscopy & Optical Rotatory Dispersion: (CD &

ORD)

Overview and Tutorial: Bernhard Rupp, Lawrence Livermore National

Laboratory, X-ray Facility 
http://www-structure.llnl.gov/cd/cdtutorial.htm

Circular Dichroism 
http://broccoli.mfn.ki.se/pps_course_96/ss_960723_21.html

Astronomical Spectroscopy:

Light, the sky and galaxies 

http://csep10.phys.utk.edu/guidry/violence/spectroscopy.html

Spectroscopy in Astronomy University of Arizona 

http://loke.as.arizona.edu/~ckulesa/camp/spectroscopy_examples.html
 Astronomy Tutorial UCLA 
http://www.astro.ucla.edu/~wright/fluxplot.html

Tutorial on Infrared Cal Tech 

http://www.ipac.caltech.edu/Outreach/Edu/Spectra/spec.html

Learning from Light 

http://fuse.pha.jhu.edu/~wpb/spectroscopy/spec_home.html

Virtual Spectroscope 
http://mo-www.harvard.edu/Java/MiniSpectroscopy.html

http://www.chem.ucla.edu/harding/orglinks.html
 Links to Other Organic Sites
 VOH Archives at UCLA Old exams, class handouts, etc.  A useful source of
practice exams.
 A Great List of Organic Chemistry Links for Students
 Virtual Textbook of Organic Chemistry  (an excellent on-line organic chemistry
textbook; by Bill Reusch at Michigan State University)
 Tutorials, problems sets and quizzes (link list courtesy of Dyann K. Schmidel,
Ph.D.)

Thermodynamics and Kinetics

 Fundamentals of Thermodynamics and Kinetics (Chemistry Virtual Classroom,
Berkeley)
Chemical Structure Drawing Software:

 ChemDraw (used by Dr. H. to prepare exams, handouts, graphics for web

pages, etc.)
 Chemistry 4-D Draw
 Free Chemistry Drawing Software (ACD Labs)

Spectroscopy Tools:

 SDBS: a searchable database of about 30,000 compounds with a variety of

spectra: mass, 1H-NMR, 13C-NMR, and IR
 Spectroscopic Tools at the University of Potsdam:
o chemical shift tables (1H, 11B, 13C, 15N, 17O, 19F, 31P)
o 1H Wizard: input ppm, get assignment
o IR Wizard: input cm-1, get assignment
o MS Wizard: input mass, get fragment structures
o 13C Database: input ppm, get molecules that have this peak in their
spectrum
 Infrared Spectroscopy for Organic Chemists Web Resources

Spectroscopy Tutorials:
  NMR Spectroscopy. Principles and Application. Professor Hernry Rzepa,
Imperial College
 Introduction to NMR Spectroscopy: The University of the West Indies, Mona
Campus, Jamaica
 Nuclear Magnetic Resonance: basic tutorial
 Mass Spectrometry: basic tutorial
 Infrared Spectroscopy: basic tutorial
 NMR and MRI: Chester F. Carlson Center for Imaging Science, Rochester
Institute of Technology

Organic Reaction Mechanisms:

 Basic Reactions is Organic Chemistry - Interactive Requires VRML. This site

contains some errors.
 Organic Chemistry Movies Home Page Prof. Brent Iverson, U. Texas, Austin.
Slow to load, so be patient.

Substitution and Elimination Reactions:

 Notes on SN2/SN1/E2/E1 Reactions (Dafni Amirsakis; UCLA Chem 10D TA) Page

1 Page 2Page 3 Page 4

Organic Flash Cards:

 Electronic Organic Chemistry Flashcards Profs. Christopher Hadad and Todd

Lowary, Ohio State. More flash cards.

Polymers:

 The Macrogalleria "A cyberworld of fun." All about polymer chemistry

Stereochemistry and Molecular Models:

 Molecular Models and Chirality (Daniel Berger, Bluffton College.  A nice

tutorial on stereochemistry and use of molecular models.  Uses the Chime
plug-in, as well as hand-held models.)
 Isomers of Organic Compounds, An Introduction (Frank Gorga, Bridgewater
State College) A primer on organic steroechemistry, using the Chime plug-in

Organosulfur Chemistry
  Skunk Defensive Secretion (William Wood, Humbolt State) History and
chemistry of skunk musk (Does not require Virtual Stink plug-in)

Pharmaceutical and Medicinal Chemistry

 Pharmaceuticals, Their Discovery, Regulation, and Manufacture  An on-line

course

Other Sites of Organic Interest:

 Taking a Closer Look at Molecular Modeling. A comprehensive page on

concepts in molecular structure related to molecular modeling, with in-
depth/informative links. Useful for a general understanding of phenomena
that are related to general molecular structure.
 Organic Chemistry Resources Worldwide
 Intensive Organic Chemistry for Freshmen (N. J. Turro; Columbia)
 Organic Chemistry On Line (Paul Young)
 General, Organic, and Biochemistry (James K. Hardy and West Publishing
Company)
 Organic 1 (Ralph Logan)
 Chemistry 242 (A. L. Parrill and J. Gervay, Univeristy of Arizona)
 Organic at the Virtual University (James A. Plambeck, Virtual University North)
 Chemistry Student's Helper
 Organic Chemistry Student Resource Page (Colby College)
 The Chemistry Hypermedia Project (Virginia Tech) Tutorials and other cool
stuff.
 Global Instruction Chemistry (Imperial College, London) Links to all sorts of
chemistry stuff around the world.
 Chemistry Index (Freie Universitaet, Berlin) More chemistry links around the
world; German and English.
 World Lecture Hall (University of Texas, Austin) Collection of chemistry links
from around the world
 Molecular Playground (Cabrillo University) Molecular modeling, molecules in
the news, molecules to explore.
 Chem242 Organic lecture notes from Down Under.
 Molecules from Chemistry (Okanagan University, British Columbia) More
molecules to explore.
 A Brief Tutorial on Drawing Lewis Dot Structures. Inspired by Chemistry 2
students.
  Organic Reaction Quizzes and Summaries Prof. Linda Sweeting, Towson
University. A nice collection of organic reactions summaries and quizzes.
 CH 271 - Organic Chemisty I Prof. Tony Mega, Whitworth College. Organic
reactions with quizzes, and lecture notes.
 CHEM 331 Handouts Prof. Lev Ryzhkov, Towson University. Lots of good stuff
on SN2/SN1/E2/E1, and other organic topics as well.
 Organic Chemistry Electronic Resource Page Prof. Thomas Poon, Randolf-
Macon College. All sorts of good stuff...like a meaty stew of organic chemistry.
 Hydrogen Bonding A nice discussion of hydrogen bonding.
 CHEMystery A quick review of some basic general and organic chemistry
topics such as electrochemistry and functional groups.

Find anything else that should be on this list or having problems with these links? E-mail me!

Link to:

 General Chemistry Links

 Chemistry Software Links
 Lab Safety Links
 Student Favorites and Other Cool Links
 Return to Hardinger Home Page

http://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/Spectrpy/spectro.htm
 Introduction to Spectroscopy
In previous sections of this text the structural formulas of hundreds of organic compounds have
been reported, often with very little supporting evidence. These structures, and millions of others
described in the scientific literature, are in fact based upon sound experimental evidence, which
was omitted at the time in order to focus on other aspects of the subject. Much of the most
compelling evidence for structure comes from spectroscopic experiments, as will be
demonstrated in the following topics.

The Light of Knowledge is an often used phrase, but it is particularly appropriate in reference
to spectroscopy. Most of what we know about the structure of atoms and molecules comes from
studying their interaction with light (electromagnetic radiation). Different regions of
the electromagnetic spectrum provide different kinds of information as a result of such
interactions. Realizing that light may be considered to have both wave-like and particle-like
characteristics, it is useful to consider that a given frequency or wavelength of light is associated
with a "light quanta" of energy we now call a photon. As noted in the following equations,
frequency and energy change proportionally, but wavelength has an inverse relationship to
these quantities.

In order to "see" a molecule, we must use light having a wavelength smaller than the molecule
itself (roughly 1 to 15 angstrom units). Such radiation is found in the X-ray region of the
spectrum, and the field of X-ray crystallography yields remarkably detailed pictures of
molecular structures amenable to examination. The chief limiting factor here is the need for high
quality crystals of the compound being studied. The methods of X-ray crystallography are too
complex to be described here; nevertheless, as automatic instrumentation and data handling
techniques improve, it will undoubtedly prove to be the procedure of choice for structure
determination. 
The spectroscopic techniques described below do not provide a three-dimensional picture of a
molecule, but instead yield information about certain characteristic features. A brief summary of
this information follows:

•   Mass Spectrometry: Sample molecules are ionized by high energy electrons. The
mass to charge ratio of these ions is measured very accurately by electrostatic
acceleration and magnetic field perturbation, providing a precise molecular weight. Ion
fragmentation patterns may be related to the structure of the molecular ion.
•   Ultraviolet-Visible Spectroscopy: Absorption of this relatively high-energy light
causes electronic excitation. The easily accessible part of this region (wavelengths of
200 to 800 nm) shows absorption only if conjugated pi-electron systems are present.
•   Infrared Spectroscopy: Absorption of this lower energy radiation causes vibrational
and rotational excitation of groups of atoms. within the molecule. Because of their
characteristic absorptions identification of functional groups is easily accomplished.
•   Nuclear Magnetic Resonance Spectroscopy: Absorption in the low-energy radio-
frequency part of the spectrum causes excitation of nuclear spin states. NMR
spectrometers are tuned to certain nuclei (e.g. 1H, 13C, 19F & 31P). For a given type of
nucleus, high-resolution spectroscopy distinguishes and counts atoms in different
locations in the molecule.

Table of Contents

Mass Spectrometry

The Mass Spectrometer

Characteristics of Mass Spectra

Isotopes

Fragmentation Patterns

High Resolution Spectra

Ultraviolet-Visible Spectroscopy

Background

The Electromagnetic Spectrum

UV-Visible Absorption Spectra

The Importance of Conjugation

Infrared Spectroscopy
 Introduction

Vibrational Spectroscopy

Group Frequencies

Nuclear Magnetic Resonance Spectroscopy (NMR)

Introduction

Proton NMR Spectroscopy

The Chemical Shift

Signal Strength

Spin-Spin Splitting

Carbon NMR Spectroscopy

At various points throughout this text, links to supplementary information or special topics
will be located in shaded boxes of this kind.

Spectroscopy Resources
Introduction to Mass Spectrometry Prepared at Vanderbilt University. A
much more advanced treatment than
provided in this text.

Ionization Methods in Mass Prepared by JEOL. A more thorough

Spectrometry discussion of ionization than provided in
this text.

NMR Tutorial and Spectroscopy Prepared at Imperial College. A more

Problems advanced tutorial than that provided in
this text. The associated problems all
involve nmr spectroscopy, but also use
 data from infrared and mass
spectrometry.

NMR Spectroscopy-A Virtual Text Prepared by Joseph Hornak, Rochester

Institute of Technology. An exceptional
introduction to modern nmr
spectroscopy. More advanced than this
text.

NMRShiftDB-an NMR database. This database of organic structures and

their nuclear magnetic resonance (nmr)
spectra is hosted by the Max Planck
Institute of Chemical Ecology in Jena.

NMR meets Musicians A clever and informative site from the

University of Erlangen-Nuremberg,
Institute of Organic Chemistry

Spectroscopy Tools A useful site providing information for

NMR, IR and mass spectroscopy.
Created at the University of Potsdam.

More Spectroscopy Tools A nice collection of applications for

interpreting NMR, IR and mass spectra.
Created at Colby College.

Spectra Data Base A large and very useful collection of MS,

NMR, IR, Raman & ESR spectra. This
page is hosted by SDBS, Japan.

Spectroscopy Problems
64 Graded Problems Compiled at Notre Dame. A very nice
collection of problems using all the
spectroscopy methods discussed here.

72 Graded Problems Compiled at UCLA. An outstanding

collection of unknowns requiring the
 interpretation of nmr spectra & some ir.
Solutions are provided. A general
discussion of nmr and its uses is given.
Some advanced techniques not
discussed in this text are used.

NMR Spectroscopy Problems Compiled at the University of Sydney.

Thirteen problems and discussion
answers are presented.

More NMR Spectroscopy Problems This Frankland & Marshall College site
also has an excellent list of nmr
references

Infrared Spectroscopy Problems Prepared at Colby College. This is the

Netscape version.

These pages are the property of William Reusch.

©1999 William Reusch, All rights reserved
(most recent revision 8/10/2007)   Return to Table of
Contents
Comments, questions and errors should be sent
to whreusch@msu.edu.