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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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(chapter number.problem number)
acetamide, rotation in...............10.1
1,3-butadiene -" cyclobutene.........21.1
cw-2-butene -" /aao-2-butene..........7.1
chlorine atom+methane................17.3
chlorine+methyl radical..............17.3
Cope (1,5-hexadiene)..................3.2
carbonyl addition
(cyanide+acetone).....................9.6
carbonyl addition
(cyanide+benzophenone)................9.6
carbonyl addition
(cyanide+formaldehyde)................9.6
Diels-Alder (1,3-butadiene+ethene)....3.2
Diels-Alder
(cyclopentadiene+acrylonitrile)......21.3
Diels-Alder
(cyclopentadiene+ethene).............21.3
Diels-Alder (cyclopentadiene+ maleic anhydride)....................21.5
Diels-Alder (cyclopentadiene+ tetracyanoethylene)..................21.3
Diels-Alder (hexa-2,4-diene+ tetracyanoethylene)..................21.6
Diels-Alder (2-methoxybutadiene +acrylonitrile)......................21.2
Diels-Alder (1-methylcyclopenta-diene+acrylonitrile).................21.4
Diels-Alder (1-methylcyclopenta-diene+acrylonitrile BF3 complex).....21.4
Diels-Alder (penta-l,3-diene+
tetracyanoethylene).................21.6
electrocyclic (1,3,5-hexatriene-"
1,3-cyclohexadiene) 21.1
ene (maleic anhydride+propene).......21.8
ene (1-pentene).......................3.2
hydride shift (3-methyl-2-butyl cation) -> 2-methy 1-2-butyl cation)..7.9
hydroboration (9-BBN+4-methylpent-2-ene)....................7.12
hydroboration (borane+4-methylpent-2-ene)....................7.12
hydroboration (dimethylborane+ propene).............................7.11
McLafferty (butanal radical cation).. 20.3
2,7-octadione, ring closure.........11.12
radical addition (bromide atom+ propane)..............................3.6
radical addition (fluorine atom+
propane)..............................3.5
Sn2 (ammonia+methyl iodide).........14.5
Sn2 (bromide+ethyl bromide).........6.5
Sn2 (bromide+methyl bromide).....6.4, 6.5
Sn2 (bromide+2-methyl-2-propyl bromide)..............................6.5
Sn2 (bromide+2-propyl bromide)......6.5
Sn2 (cyanide+methyl iodide).........3.3
Sn2 (trimethylamine+methyl iodide) 14.5
Ziegler-Natta polymerization of ethene...............................18.4
Index of Transition States 305
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j
J.
Index of Reaction Sequences
(chapter number.problem number)
acetaldehyde, rotation in..............5.2
acetic acid, rotation in...............10.1
ammonia, inversion in..................14.1
benzene, electrophilic bromination of 13.2
y-butane, rotation in..................5.3
chloride anion, addition to
2-methyl-2-propyl cation...............7.2
Claisen (allyl vinyl ether)............21.7
Cope (1,5-hexadiene)...................21.7
cyclohexane, ring inversion in.........5.8
1,3,5-cyclohexatriene -" benzene.......12.4
1.2-dibromo-1,2-diphenylethane, rotation
in............................6.14
dichlorocarbene addition to propene 17.10
Diels-Alder (1,3-butadiene+ethene)... 3.1
2.3-dimethyl-2-butene, addition of
hydronium ion to.......................7.2
trans-1,2-dimethylcyclohexane,
ring inversion in......................5.8
ethane, rotation in....................5.1
hexa-2,4-diene, rotation in............21.6
hydrazine, rotation in.................14.2
hydroboration (dimethylborane+
propene)...............................7.11
hydrogen chloride, addition to
2-methylpropene........................7.2
hydrogen chloride dissociation of, gas. 2.9
hydrogen chloride dissociation of, in
water................................2.9
hydrogen peroxide, rotation in........14.2
isooctane, rotation in.................5.3
ketene, loss of carbon monoxide.......17.9
methane dimer, steric repulsion in...5.1
2-methy 1-2-butyl cation, rotation in.... 7.8
methylcyclohexane, ring inversion in. 5.8
2-methyl-2-propyl anion, variation in energy with CCC bond
angle..........1.9
2-methyl-2-propyl cation, variation in energy with CCC bond angle
.......1.9
2-methyl-2-propyl radical, variation in energy with CCC bond
angle..........1.9
methyl radicals, combination of........3.1
penta-l,3-diene, rotation in....12.2, 21.6
propene, rotation in...................5.2
proton transfer (cyanide+hydrogen
chloride)..............................6.1
SN1 (methanol+methyl bromide)..........3.4
Sn2, intramolecular (2-bromoethoxide) 3.4
Sn2 (cyanide+methyl chloride)..........6.1
Sn2 (methoxide+methyl bromide).........3.4
trimethylamine, inversion in.........14.1
water dimer, variation in energy
with O-H-I angle.......................2.2
water dimer, variation in energy
with O-H-I distance....................2.2
Ziegler-Natta polymerization of
ethene................................18.4
Index of Reaction Sequences 307
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