UNDERSTANDING CHEMICAL REACTIVITY
Danail D. Mekenyan O Bonchev
Oprawa:
TWARDA
Wydawca:
Springer Netherlands
ISBN:
9780792328377
Opis produktu
The progress in computer technology during the last 1015 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and more specifically graph theory as a fixedpoint topology provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it thus promising to bear more fruiThe progress in computer technology during the last 1015 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and more specifically graph theory as a fixedpoint topology provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it thus promising to bear more frui1. Introduction to Graph Theory: H. Hosoya. 2. The Interplay between Graph Theory and Molecular Orbital Theory: N. Trinajistic Z. Mihalic A. Graovac. 3. Topological Control of Molecular Orbital Theory: a Comparison of mu2Scaled Hckel Theory and Restricted HartreeFock Theory for Boranes and Carboranes: R. Rousseau S. Lee. 4. Polyhedral Dynamics: R.B. King. 5. Reaction Graphs: A.T. Balaban. 6. Discrete Representations of ThreeDimensional Molecular Bodies and their Shape Changes in Chemical Reactions: P.G. Mezey. 7. The Invariance of Molecular Topology in Chemical Reactions: E.V. Babaev. 8. Topological Indices and Chemical Reactivity: O. Mekenyan S.C. BWymiary: 1320 gr 170 mm 244 mm
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1 009 375
Ostatnia aktualizacja:
28-03-2024