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Topology in chemistry : discrete mathematics of molecules

Author: D H Rouvray; R Bruce King
Publisher: Chichester : Horwood Pub., 2002.
Series: Horwood series in chemical science.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis  Read more...
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Genre/Form: Electronic books
Congrès
Additional Physical Format: Print version:
Topology in chemistry
(OCoLC)51679773
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: D H Rouvray; R Bruce King
ISBN: 9780857099617 0857099612
OCLC Number: 869282289
Description: 1 online resource (387 pages) : illustrations.
Contents: Front Cover; Topology in Chemistry: Discrete Mathematics of Molecules; Biographical Sketches; Topology in Chemistry: Discrete Mathematics of Molecules; Copyright Page; Preface; Table of Contents; Chapter 1. Harry in the Limelight: The Life and Times of Harry Wiener; 1. BACKGROUND INFORMATION; 2. THE EARLY YEARS; 3. THE AMERICAN DEBUT; 4. THE MEDICAL MAN; 5. THE CORPORATE EXECUTIVE; 6. THE HUMAN BEING; 7. CONCLUDING REMARKS; ACKNOWLEDGMENTS; BIBLIOGRAPHY; Chapter 2. The Rich Legacy of Half a Century of the Wiener Index; 2.1 SETTING THE SCENE; 2.2 RAISING THE CURTAIN; 2.3 BLAZING THE TRAIL. 2.4 EXTENDING THE APPROACH2.5 EXPLAINING THE SUCCESS; 2.6 INTRODUCING THE MATRIX; 2.7 PROBING THE INDEX; 2.8 FULFILLING THE PROMISE; BIBLIOGRAPHY; Chapter 3. Mathematical and Chemical Analysis of Wiener's Polarity Number; 3.1 INTRODUCTION; 3.2 DEFINITIONS OF TOPOLOGICAL INDICES; 3.3 INTERRELATIONS AMONG VARIOUS TOPOLOGICAL INDICES; 3.4 CORRELATION OFp WITH OTHER TOPOLOGICAL INDICES; 3.5 CORRELATION OFp WITH LIQUID DENSITY; 3.6 MICROSCOPIC INTERPRETATION OF HIGH p-d CORRELATION; APPENDIX: ROTATIONAL POLYNOMIAL; BIBLIOGRAPHY; Chapter 4. The Wiener Number --
Some Applications and New Developments. 4.1 introduction4.2 molecular branching; 4.3 the transformability (comparability) graph and molecular properties; 4.4 molecular cyclicity; 4.5 the graph center concept; 4.6 information-theoretic analogues of the wiener index; 4.7 the wiener number in crystal studies; 4.8 the wiener number in polymer studies; 4.9 the overall wiener index; 4.10 theorems foh the wiener number of a composite graph constructed by combining several smaller graphs; 4.11 conclusion and open questions; acknowledgments; bibliography. Chapter 5. A Comparison Between Various Topological Indices, Particularly Between the Index J and Wiener's Index W5.1 INTRODUCTION; 5.2 TOPOLOGICAL INDICES AND A COMPARISON BETWEEN SOMEOF THEM; 5.3 REFINEMENTS IN COMPUTING TOPOLOGICAL INDICES BASED ON TOPOLOGICAL DISTANCES ACCORDING TO THE PARITY OF SUCH DISTANCES; ACKNOWLEDGMENT; BIBLIOGRAPHY; Chapter 6. Applications of Topological Indices in the Property/ Bioactivity/ Toxicity Prediction of Chemicals; 6.1 INTRODUCTION; 6.2 TOPOLOGICAL INDICES; 6.3 TOO MANY TOPOLOGICAL INDICES?; 6.4 INTERCORRELATION OF TOPOLOGICAL INDICES. 6.5 CHARACTERIZATION OF MOLECULAR STRUCTURE USING TOPOLOGICAL INDICES6.6 USE OF TOPOLOGICAL INDICES IN QSAR/QSPR OF CONGENERS; 6.7 QSAWQSPR STUDIES WITH A COMBINATION OF TOPOLOGICAL INDICES AND PHYSICOCHEMICAL PROPERTIES; 6.8 DIVERSE STRUCTURES NEED DIVERSE MOLECULAR DESCRIPTORS; 6.9 COMPARISON OF QSAR/QSPR AND QMSA METHODS IN THE ESTIMATION OF PROPERTIES; 6.10 INTEGRATED QSAR: THE NEW MODELING APPROACH FOR THETWENTY FIRST CENTURY; 6.11 DISCUSSION; ACKNOWLEDGMENTS; BIBLIOGRAPHY; Chapter 7. The Wiener Number in the Context of Generalized Topological Indices; 7.1 INTRODUCTION.
Series Title: Horwood series in chemical science.
Responsibility: D.H. Rouvray and R.B. King, editors.

Abstract:

International specialists address a wealth of topological themes whose concepts apply across chemical science. Applications include chemical bonding, molecular structure, molecular species (including  Read more...

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