Predicting Chemical Properties

molecules
videos & enlarged images
cvd images

TEXT DISCUSSION

contents of various Gaussian-n test sets

EXAMPLE 4.1: IR SPECTRUM OF FORMALDEHYDE; RAMAN SPECTRUM OF BENZENE

formaldehyde
Vibrational modes for formaldehyde

EXAMPLE 4.2: DETECTING C₆₀ IN INTERSTELLAR SPACE

buckminsterfullerene

EXAMPLE 4.3: RAMAN CRIME SOLVING: IDENTIFYING SUBSTANCES ON CURRENCY

benzocaine
cocaine
ring structure of cocaine

EXAMPLE 4.4: SUBSTITUTING DEUTERIUM IN FORMALDEHYDE

formaldehyde

EXAMPLE 4.5: THERMOCHEMISTRY CALCULATIONS ON SMALL MOLECULES

ammonia
benzene
carbon nitride
chlorine molecule
cyanide

EXAMPLE 4.6: USING AND EVALUATING HIGH ACCURACY MODEL CHEMISTRIES

ammonia
benzene
carbon nitride
chlorine molecule
cyanide
methane
tetramethylsilane (TMS)

EXAMPLE 4.7: 13C NMR EXTREMES: METHANE, BENZENE, METHYL CATION

benzene
methane
methyl cation

EXAMPLE 4.8: TRIMETHYLPENTANEDIOL 13C SPECTRUM

2,2,4-trimethyl-1,3-pentanediol

EXERCISE 4.1: FREQUENCIES OF STRAINED HYDROCARBONS

bicyclohexene
bicyclopentane
cyclobutene
pentaprismane
prismane
propellane

EXERCISE 4.2: CARBONYL STRETCH BY SUBSTITUENT

acetaldehyde
acetone
acetyl chloride
acrolein
formaldehyde
formamide
methyl acetate
Carbonyl stretch by substituent

EXERCISE 4.3: ISOTOPE SUBSTITUTION EFFECTS ON BENZENE’S RAMAN SPECTRUM

benzene
Benzene normal modes: normal vs. deuterated

EXERCISE 4.4: NMR PROPERTIES OF ALKANES, ALKENES AND ALKYNES

2-butene
2-butyne
butane

EXERCISE 4.5: 13C SHIFTS IN NITROANILINES: A SURPRISE DEVIATION FROM ADDITIVITY

2-nitroaniline
alanine

EXERCISE 4.6: THE 13C NMR SPECTRUM OF PROPELLANE

propellane

EXERCISE 4.7: AZULENE/NAPHTHALENE HEAT OF ISOMERIZATION WITH CBS-QB3

azulene
naphthalene

EXERCISE 4.8: COST AND ACCURACY OF CBS-QB3 vs. G3/G4: BENZENE HEAT OF COMBUSTION

benzene

EXERCISE 4.9: C₆₀O ISOMERS REVISITED

buckminsterfullerene oxide

EXERCISE 4.10: PROTON NMR OF CHLOROCYCLOHEXANE CONFORMATIONS

chlorocyclohexane

ADVANCED EXAMPLE 4.9: RAMAN SPECTRA OF SMALL WATER CLUSTERS 1

water clusters

ADVANCED EXERCISE 4.11: RAMAN SPECTRA OF SMALL WATER CLUSTERS 2

water clusters
raman intensities for water clusters
OH stretching mode in small water cluster

ADVANCED EXERCISE 4.12: FORMALDEHYDE ANHARMONIC FREQUENCY ANALYSIS

formaldehyde

ADVANCED EXERCISE 4.13: ANHARMONIC ANALYSIS OF CARBONYL STRETCH

acetaldehyde
acetone
acetyl chloride
acrolein
formamide
methyl acetate

ADVANCED EXERCISE 4.14: PREDICTING NONLINEAR OPTICAL PROPERTIES

acetonitrile
methyl chloride
methyl fluoride

ADVANCED EXERCISE 4.15: PREDICTING GAMMA FOR POLYACETYLENES

polyacetylene
gamma predictions in polyacetylenes

ADVANCED EXAMPLE 4.10: THE WAVEFUNCTION FOR THE CN CATION

carbon nitride
cyanide