9780470195574

Molecular Structure : Understanding Steric and Electronic Effects from Molecular Mechanics

by ;
  • ISBN13:

    9780470195574

  • ISBN10:

    0470195576

  • Format: Hardcover
  • Copyright: 2010-08-02
  • Publisher: Wiley

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Summary

Written by a founding father of computational chemistry, Structure and Properties of Organic Molecules provides organic, physical, computational, pharmaceutical/medicinal, and polymer chemists with a strong understanding of the structure and properties of organic molecules by bringing together the computational methods and the experimental methods commonly used for studies of molecular structure. Both a useful text and self-teaching guide, coverage includes experimental structures from electron, neutron, X-ray diffraction, microwave spectroscopy, and computational structures, ab initio, semi-emperitcal molecular orbital, and molecular mechanics calculations.

Author Biography

Norman L. Allinger received his BS from the University of California, Berkeley, in 1951 and his PhD from the University of California, Los Angeles, in 1954. He was on the faculty at Wayne State University before coming to the University of Georgia as Research Professor in 1969. He is known for his use of computational chemistry, especially molecular mechanics, to solve a variety of chemical problems. He is the senior author of the MM2, MM3, and MM4 molecular mechanics software packages.

Table of Contents

Forewordp. xi
Prefacep. xv
Acknowledgmentsp. xix
Introductionp. 1
What, Exactly, is a Molecular Structure?p. 3
Referencesp. 6
Experimental Molecular Structuresp. 7
Electron Diffractionp. 7
Microwave Spectroscopyp. 10
X-Ray Crystallographyp. 11
The Phase Problemp. 12
Rigid-Body Motionp. 14
Molecular Mechanics in Crystallographyp. 16
Neutron Diffractionp. 17
Nuclear Magnetic Resonance Spectrap. 19
Bond Lengths Depend on Method Used to Determine Themp. 20
Referencesp. 25
Molecular Structures By Computational Methodsp. 28
A Brief History of Computersp. 28
Computational Methodsp. 33
Semiempirical Quantum Mechanical Methodsp. 34
Self-Consistent Field Methodp. 35
Ab Initio Methodsp. 37
Density Functional Theoryp. 41
Molecular Mechanicsp. 42
Referencesp. 47
Molecular Mechanics of Alkanesp. 51
Potential Energy Surfacep. 51
Force Constant Matrixp. 57
Diagonal Partp. 57
Vibrational Spectrap. 58
Off-Diagonal Partp. 63
Stretch-Bend Effectp. 65
Urey-Bradley Force Fieldp. 66
van der Waals Forcesp. 66
Dr. Miller's Nuclear Explosionp. 73
van der Waals Interactions between Nonidentical Atomsp. 74
Congested Moleculesp. 75
Tetracyclododecanep. 76
Vibrational Motions of Compressed Hydrogensp. 80
Other Very Short H&cdots;H Distancesp. 81
Alkanes Summaryp. 84
Extension of The Alkane Force Fieldp. 85
Alkenesp. 88
Functional Groups in Molecular Mechanicsp. 89
Referencesp. 90
Conjugated Systemsp. 92
Introductionp. 92
Structures of Conjugated Hydrocarbonsp. 98
in-[34,10][7] Metacyclophanep. 102
Aromatic Compoundsp. 104
Simple Benzenoid Compoundsp. 105
Corannulenep. 108
C60-Fullerenep. 109
Aromaticityp. 112
Cyclooctatetraenep. 115
[10]-[16]Annulenesp. 116
[18]Annulenep. 116
Triquinacene (Homoaromaticity)p. 118
Electronic Spectrap. 122
Structures of Conjugated Heterocyclesp. 124
Porphyrinsp. 127
Referencesp. 129
"Effects" in Organic Chemistryp. 134
Electronegativity Effectp. 137
Electronegativity Effect on Bond Lengthsp. 138
Electronegativity Effect on Bond Anglesp. 143
C-H Bond Length versus Vibrational Frequencyp. 144
Hyperconjugationp. 147
Baker-Nathan Effectp. 151
Referencesp. 160
More "Effects"-Negative Hyperconjugationp. 162
Bohlmann Effectp. 163
Anomeric Effectp. 167
Dimethoxymethanep. 169
Energetic Effectsp. 169
Structural Effectsp. 170
Angle Effectsp. 173
2-Methoxytetrahydropyranp. 173
-Halo Ketone Effectp. 177
Molecular Mechanics Modelp. 182
Energeticsp. 185
Summaryp. 186
Referencesp. 186
Additional Stereochemical Effects in Carbohydratesp. 189
Glucosep. 189
Gauche Effectp. 193
Polyoxyethylene (POE)p. 195
Delta-Two Effectp. 197
Glucose Diastereomersp. 200
Cellobiose Analogp. 201
External Anomeric Torsional Effectp. 204
Referencesp. 210
Lewis Bondsp. 212
Hydrogen Bondsp. 212
Quantum Mechanical Description of a Hydrogen Bondp. 215
Hydrogen Bonding Models in Molecular Mechanicsp. 218
Hydrogen Fluoride Dimerp. 221
Water Dimerp. 222
Methanol Dimerp. 223
Ethylene Glycolp. 223
Other Lewis Bondsp. 227
Amine-Carbonyl Interactionsp. 228
Referencesp. 237
Crystal Structure Calculationsp. 239
Crystalline Phasep. 240
Anticipation of Unit Cellp. 241
A Priori Calculations of Crystal Structuresp. 241
Molecular Mechanics Applications to Crystalsp. 242
Comparison of X-Ray Crystal Structure with Calculated Structuresp. 242
Benzene Crystalp. 243
Biphenylp. 246
Ditrityl Etherp. 247
More of the [18]Annulene Storyp. 249
Referencesp. 254
Heats of Formationp. 257
Benson's Methodp. 258
Statistical Mechanicsp. 261
Heats of Formation of Alkanes from Molecular Mechanicsp. 265
Tim Clark Storyp. 269
Thermodynamic Properties of Alkanesp. 273
Heats of Formation from Quantum Mechanics: Alkanesp. 274
Strain Energyp. 282
Ring Strain Energyp. 285
Dodecahedranep. 287
Heats of Formation of Unsaturated Hydrocarbonsp. 291
[18]Annulene, Aromaticityp. 294
Fullerenep. 295
Heats of Formation of Functionalized Moleculesp. 296
Referencesp. 297
Concluding Remarksp. 301
Appendixp. 302
Introductionp. 302
Jargonp. 302
Basis Set Superposition Errorp. 303
Carbohydrate Conformational Nomenclaturep. 304
Conformational Search Routinep. 305
Driver Routinep. 308
Molecular Mechanics Programsp. 311
Nuclear Explosion Preventerp. 313
Quantum Chemistry Progam Exchangep. 313
Ring Countingp. 315
Stereographic Projectionsp. 317
Referencesp. 319
Indexp. 321
Table of Contents provided by Ingram. All Rights Reserved.

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