Chapter 7
Predicting Spectra
molecules
videos & enlarged images
cvd images
TEXT DISCUSSION
EXAMPLE 7.1: NMR SHIELDING SUBSTITUENT EFFECTS IN SUBSTITUTED ACETYLENES
EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS
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
EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER
EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES
EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS
chloroacetylene
cyanoacetylene
ethenyl-acetylene
methylacetylene
nitroacetylene
silylacetylene
trimethylsilane-acetylene
EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS
EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR
EXAMPLE 7.4: VCD SPECTRUM OF 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
EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER
EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES
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
EXERCISE 7.5: DISTINGUISHING PRODUCTS WITH VCD
3-oxabicyclo[4.3.1]decane-2,8-dione
EXERCISE 7.6: (R)-3-METHYLCYCLOHEXANONE VCD SPECTRUM
EXERCISE 7.7: α-PINENE OXIDE CONFORMATIONS
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
EXERCISE 7.10: LACTAMIDE ROA SPECTRUM IN WATER
EXERCISE 7.11: INDUCED CHIRALITY: CAMPHOR VCD SPECTRUM IN 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
ADVANCED EXAMPLE 7.9: 1,1-DIFLUOROPROP-2-YNYL RADICAL
1,1-difluoroprop-2-ynyl radical
1,1-difluoroprop-2-ynyl radical
