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The Molecular Modeling Workbook for Organic Chemistry - Hehre J.W.

Hehre J.W., Shusterman J.A. The Molecular Modeling Workbook for Organic Chemistry - Wavefunction, 1998. - 307 p.
Download (direct link): molecularmodelingworkbook1998.djvu
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Wavefunction, Inc., 1997.
3. PC Spartan Plus Tutorial and User's Guide, version 1.0,
Wavefunction, Tnc., 1997.
Appendix N
Making New Models 287
Index
(chapter number.problem number)
acid cleavage reactions..................10.3
acidities
and charge delocalization..........2.5, 2.6
and ion-dipole interactions.............2.7
and partial charges.....................2.4
gas phase vs. water.....................2.9
of alcohols.............................8.3
Aldol condensation...................11.12
alkanes
conformations of.............5.1, 5.2, 5.3
radical addition to....................17.3
alkoxides.................................8.5
Alkenes
electrophilic addition to....7.2, 7.3, 7.4
.............................7.6,7.7,7.10
hydroboration of.................7.11, 7.12
hydrogenation of.................7.13, 7.14
isomerization of........................7.1
strained...........................7.4, 7.5
alkynes
deprotonation of.......................7.17
electrophilic addition to..............7.15
hydrogenation of.................7.14, 7.16
ambident nucelophiles.....................6.3
amides, bond rotation in...........10.1, 16.8
amino acids
bonding in.............................16.8
conformation of........................16.7
in the gas phase and in water..........16.5
sidechains.............................16.6
anti elimination...................6.14, 6.15
antioxidants.......................16.2, 17.7
aromaticity
Hiickel's rule......................12.7
of anions...................12.10, 12.11
of benzene....................12.4, 15.4
of cations..........................12.9
of cyclohexatriene..................12.4
of cyclooctatetraene................12.7
of heterocyclic compounds...........15.4
of poly cyclic hydrocarbons .. 12.5, 12.8
atomic charges.........................1.5
A__________________________________________
basicity
of amines.....................14.3,14.4
of benzene..........................15.3
of carbonyl compounds.........:........9.4
of heterocycles..........15.1, 15.2, 15.3
of hydrocarbons........................9.4
resonance effects on................14.4
bent bonds.............................5.2
bond energies, in hydrocarbons......17.2
bond rotation.................5.1, 5.2, 5.3
bromination
of alkenes..........................7.14
of alkynes.......................... 7.14
of benzene..........................13.2
bromonium ions......................7.10
carbanions, structure of................1.9
carbenes
addition to double bonds.............17.10
singlet vs. triplet states.............17.8
sources of.............................17.9
carbocations as intermediates in hydrolysis
reactions...............................7.3
Index 289
as intermediates in SN1
reactions.........................6.8, 6.9
skeletal rearrangements in.......7.9, 8.9
structure of...........................1.9
carbonyl compounds
basicity of............................9.4
hydration of...........................9.3
nucleophilic additions to........9.9, 9.10
sources of.............................9.1
catalysis
of Diels-Alder reactions..............21.4
of Ziegler-Natta polymerization .... 18.4
charges
atomic.................................1.5
formal.................................1.5
localized vs. delocalized.............1.12
partial................................2.4
chromatography and polarity..............1.4
cis-trans isomerization..................7.1
chiral molecules...........4.1, 4.2, 4.3, 4.4
Claisen rearrangement......;............21.7
Conformation
about single bonds...........5.1, 5.2, 5.3
effect of lone pairs on...............14.2
effect of resonance on................10.2
electronic effects on..................5.7
internal hydrogen bonding..............8.2
of alkanes........................5.1, 5.3
of amides.............................10.1
of carboxylic acids...................10.1
of cycloalkanes........................5.4
of cyclohexane and substituted
cyclohexanes.......5.4, 5.5, 5.6, 5.7, 5.8
resonance control of..................12.2
conjugation.............................10.1
Cope rearrangement.................3.2, 21.7
covalent bonds...........................1.1
crown ethers............................8.12
cyanohydrins.............................9.6
cycloalkanes
conformation............................5.4
strain energies........................5.10
cycloalkenes
strain energies.........................7.5
trans...................................7.5
D____________________________________________
diaster eomers............................4.2
diazonium ions...................14.9, 14.10
Diels-Alder cycloaddition
catalysis of...........................21.4
effect of conformation on rates of.... 21.6
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