Chapter 7

Predicting Spectra

molecules
videos & enlarged images
cvd images

TEXT DISCUSSION

three boltzmann distributions

EXAMPLE 7.1: NMR SHIELDING SUBSTITUENT EFFECTS IN SUBSTITUTED ACETYLENES

acetylene
fluoroacetylene

EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS

cyclopropane
ethylene oxide

EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR

camphor
chiral centers in camphor

EXAMPLE 7.4: VCD SPECTRUM OF DESFLURANE

desflurane
conformations of desflurane
desflurane
desflurance scan setup
desflurance scan results

EXAMPLE 7.5: OBSERVING α-PINENE EPOXIDATION WITH ROA

2,3-pinanediol
α-pinene
α-pinene oxide

EXAMPLE 7.6: EPICHLORHYDRIN ROA SPECTRUM: GAS PHASE VS. CYCLOHEXANE

epichlorohydrin

EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER

methyl-α-D-glucose

EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES

fluorooxirane
methyloxirane

EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS

chloroacetylene
cyanoacetylene
ethenyl-acetylene
methylacetylene
nitroacetylene
silylacetylene
trimethylsilane-acetylene

EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS

cyclopropane
ethylene oxide

EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR

camphor

EXAMPLE 7.4: VCD SPECTRUM OF DESFLURANE

desflurane

EXAMPLE 7.5: OBSERVING α-PINENE EPOXIDATION WITH ROA

2,3-pinanediol
α-pinene
α-pinene oxide

EXAMPLE 7.6: EPICHLORHYDRIN ROA SPECTRUM: GAS PHASE VS. CYCLOHEXANE

epichlorohydrin

EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER

methyl-α-D-glucose

EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES

fluorooxirane
methyloxirane

EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS

chloroacetylene
cyanoacetylene
ethenyl-acetylene
methylacetylene
nitroacetylene
silylacetylene
trimethylsilane-acetylene

EXERCISE 7.2: SPIN-SPIN COUPLING CONSTANTS: THREE MEMBERED RING SYSTEMS

aziridine
propellane
silirane
thiirane

EXERCISE 7.3: SPIN-SPIN COUPLING CONSTANTS: HIGHLY STRAINED SYSTEMS

bicyclobutane
highly strained systems

EXERCISE 7.4: ABSOLUTE CONFIGURATION OF FENCHONE

fenchone

EXERCISE 7.5: DISTINGUISHING PRODUCTS WITH VCD

3-oxabicyclo[4.3.1]decane-2,8-dione

EXERCISE 7.6: (R)-3-METHYLCYCLOHEXANONE VCD SPECTRUM

3-methylcyclohexanone

EXERCISE 7.7: α-PINENE OXIDE CONFORMATIONS

α-pinene oxide

EXERCISE 7.8: CONFORMATION ELUCIDATION OF A CHIRAL DRUG

aeroplysinin-1
aeroplysinin-1 1S,6R ROA spectrum
aeroplysinin-1 1R,6R ROA spectrum
aeroplysinin-1 scan 1 setup
aeroplysinin-1 scan 2 setup
comparing distribution cutoffs

EXERCISE 7.9: EPICHLORHYDRIN ROA SPECTRUM IN ACETONITRILE

epichlorohydrin

EXERCISE 7.10: LACTAMIDE ROA SPECTRUM IN WATER

lactamide

EXERCISE 7.11: INDUCED CHIRALITY: CAMPHOR VCD SPECTRUM IN CHLOROFORM

camphor
chloroform

EXERCISE 7.12: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES

2-chlorooxirane
2-ethynyloxirane
chloroform
oxirane-2-carbonitrile
optical rotation results: substituted oxiranes

EXERCISE 7.13: SOLVENT EFFECTS ON ORD: S-EPICHLOROHYDRON

epichlorohydrin

ADVANCED EXAMPLE 7.9: 1,1-DIFLUOROPROP-2-YNYL RADICAL

1,1-difluoroprop-2-ynyl radical
1,1-difluoroprop-2-ynyl radical

ADVANCED EXERCISE 7.14: PROP-2-YNYL RADICAL HYPERFINE COUPLING

prop-2-ynyl radical

ADVANCED EXERCISE 7.15: CF+ IN INTERSTELLAR SPACE

carbon monofluoride cation

ADVANCED EXERCISE 7.16: HYPERFINE COUPLING CONSTANTS: ARSENIC COMPOUNDS

arsenic dihydride
arsenic dioxide
arsinite