© 2000 Prentice Hall. All rights reserved.

Dr. Glaser's Visualization Center
To accompany Bruice, Organic Chemistry, 3/e, Chapter 13

Theme Molecule Name Chemical Formula
NMR Standards tetramethylsilane (TMS) (S), spectra Si(CH3)4
NMR-Spectra Prediction methane (S), opt, spectra CH4
NMR-Spectra Prediction ethane (S), opt, spectra C2H6
NMR-Spectra Prediction propane (S), opt, spectra C3H8
NMR-Spectra Prediction isobutane (S), opt, spectra C4H10
NMR-Spectra Prediction cyclohexane (S), opt, spectra C12H12
NMR-Spectra Prediction cyclobutane (S), opt, spectra C4H4
NMR-Spectra Prediction methanol (S), opt, spectra CH3OH
NMR-Spectra Prediction ethanol (S), opt, spectra C2H5OH
NMR-Spectra Prediction dimethyl ether (S), opt, spectra C2H6O
NMR-Spectra Prediction diethyl ether (S), opt, spectra C4H10O
NMR-Spectra Prediction chloromethane (S), opt, spectra H3CCl
NMR-Spectra Prediction dichloromethane (S), opt, spectra H2CCl2
NMR-Spectra Prediction chloroform (S), opt, spectra HCCl3
NMR-Spectra Prediction tetrachloromethane (S), opt, spectra CCl4
Ring Current Effects benzene (S), spectra C6H6
Ring Current Effects [18]-annulene (S), spectra n.a. C18H18

[a] Unless otherwise noted, all structures were optimized at the correlated level MP2(full)/6-31G*.
[b] The structures of the annulene was optimized at the ab initio level B3LYP/6-31G* level.