Theoretical and Computational Models for Organic Chemistry: Proceedings: 339 (NATO Science Series: C: Mathematical & Physical Sciences) - Hardcover

Hardcover

ISBN 10: 0792313143 ISBN 13: 9780792313144

Publisher: Kluwer Academic Publishers, 1991

Synopsis

Chemistry as an exact science.- Computational bottlenecks in molecular orbital calculations.- Variational transition state theory calculations of concerted hydrogen atom tunneling in water clusters and formaldehyde / water clusters.- Double many-body expansion potential energy surface for O4(3A), dynamics of the O(3P) + O3(1A1) reaction, and second virial coefficients of molecular oxygen.- The self-consistent reaction field model for molecular computations in solution.- New symmetry theorems and similarity rules for transition structures.- A topological analysis of macromolecular folding patterns.- Molecular mechanics.- Predicting the three-dimensional structure of proteins by homology-based model building.- Understanding chemical reactivity through the intersecting-state model.- The states of an electron pair and photochemical reactivity.- Ab-initio modelling of chemical reactivity using MC-SCF and VB methods.- The supra-supra mechanism of forbidden and allowed cycloaddition reactions: an analysis a VB model.- Excited state proton transfer reactions.- An exploratory study to correlate experimental and theoretical acidities of organic molecules.- Molecules with "volcanic" ground hypersurfaces. Structure, stability and energetics.- Molecular hydrogen as a ligand in transition metal complexes.- Molecular orbital studies of reductive elimination reactions.- Laboratory projects in computational organic chemistry.

About this title

Review

'The book is meticulously produced....This book will be extremely useful to specialists as well as new entrants into the field of modern computational chemistry. Every institution having sophisticated computer facilities, wherein theoretical chemistry is zealously practised, should possess a copy of this book.' Bulletin of Electrochemistry 8: 2 1992

Synopsis

Proceedings of the NATO ASI held in Praia de Porto Novo, Portugal, August/September 1990. Ranges over the realm of theoretical and physical organic chemistry, from a novel potential energy surface for O 4, relevant for the processes occurring in the ozone layer, to models of the three-dimensional structure of proteins, where much of the research on

Edition details

• Publisher: Kluwer Academic Publishers
• Publication date: 1991
• Language: English
• ISBN 10: 0792313143
• ISBN 13: 9780792313144
• Binding: Hardcover
• Number of pages: 452
• Editor: Formosinho Sebastiao J., Etc., Cxizmadia Imre G., Arnaut Luis G.