Heats of Hydrogenation

by Rogers, Donald W.

• ISBN13: 9789812569547
• ISBN10: 9812569545
• Format: Hardcover
• Copyright: 2006-09-06
• Publisher: World Scientific Pub Co Inc

Summary

Heats of hydrogenation constitute a body of thermochemical information that has had a historical significance despite the small number of research groups engaged in this work. Recent highly accurate quantum mechanical calculations requiring reference standards of high accuracy have brought hydrogen thermochemistry back into contemporary focus. This book focuses on distinctive features of hydrogen thermochemistry such as the practical and historical aspects of experimental determination of the enthalpies of hydrogenation and formation of organic compounds, primarily hydrocarbons, literature on hydrogen thermochemistry over the last 70 years, as well as the impact of contemporary advances in computer hardware and software on the calculation of organic compounds.

Table of Contents

Preface	p. vii
Hydrogen Thermochemistry
Definitions	p. 1
History	p. 6
Theory and Methodology	p. 8
Correction to the gaseous state	p. 12
Accuracy	p. 15
Applications	p. 15
Details of Calorimeter Construction	p. 17
Design Modifications	p. 21
Experimental Results
Enthalpies of Hydrogenation	p. 23
Computational Thermochemistry
Introduction to Computational Thermochemistry	p. 153
Molecular Modeling	p. 155
Additivity Methods	p. 159
Bond additivity	p. 159
Group additivity	p. 163
The thermochemical database	p. 166
Molecular Mechanics	p. 168
Molecular Orbital Calculations	p. 172
Semiempirical Methods	p. 176
The Huckel method	p. 176
Higher semiempirical methods	p. 181
Ab initio Methods	p. 182
The Gaussian basis set	p. 183
Post Hartree-Fock methods	p. 185
Combined or scripted methods	p. 186
Finding [Delta subscript f]H[subscript 298] and [Delta subscript hyd]H[subscript 298] from G3(MP2) results	p. 189
Variation of [Delta subscript hyd]H[subscript 298] with T	p. 191
Isodesmic reactions	p. 193
Ionization potentials, proton affinities and electron affinities	p. 197
Density functional theory (DFT)	p. 199
Complete basis set extrapolations (CBS)	p. 201
Bond dissociation energies	p. 202
Bibliography	p. 207
Index	p. 219
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