Discovering Chemistry With Natural Bond Orbitals PDF Download
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Author: Frank Weinhold
Publisher: John Wiley & Sons
ISBN: 1118229193
Category : Science
Languages : en
Pages : 342
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Book Description
This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.
Author: Frank Weinhold
Publisher: John Wiley & Sons
ISBN: 1118229193
Category : Science
Languages : en
Pages : 342
Get Book Here
Book Description
This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.
Author: Frank Weinhold
Publisher: Cambridge University Press
ISBN: 9780521831284
Category : Science
Languages : en
Pages : 768
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Book Description
The first modernized overview of chemical valency and bonding theory, based on current computational technology.
Author: Simon Grabowsky
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110660075
Category : Science
Languages : en
Pages : 402
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Book Description
As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.
Author: Fernanda Duarte
Publisher: John Wiley & Sons
ISBN: 1119245397
Category : Science
Languages : en
Pages : 284
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Book Description
A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 1118825950
Category : Science
Languages : en
Pages : 1056
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Book Description
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Author: Michael B. Smith
Publisher: John Wiley & Sons
ISBN: 0470084944
Category : Science
Languages : en
Pages : 2379
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Book Description
The Sixth Edition of a classic in organic chemistry continues its tradition of excellence Now in its sixth edition, March's Advanced Organic Chemistry remains the gold standard in organic chemistry. Throughout its six editions, students and chemists from around the world have relied on it as an essential resource for planning and executing synthetic reactions. The Sixth Edition brings the text completely current with the most recent organic reactions. In addition, the references have been updated to enable readers to find the latest primary and review literature with ease. New features include: More than 25,000 references to the literature to facilitate further research Revised mechanisms, where required, that explain concepts in clear modern terms Revisions and updates to each chapter to bring them all fully up to date with the latest reactions and discoveries A revised Appendix B to facilitate correlating chapter sections with synthetic transformations
Author: Arvi Rauk
Publisher: John Wiley & Sons
ISBN: 0471461849
Category : Science
Languages : en
Pages : 360
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Book Description
A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
Author: David A. Ucko
Publisher: Elsevier
ISBN: 1483271102
Category : Science
Languages : en
Pages : 705
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Book Description
Basics of Chemistry provides the tools needed in the study of General Chemistry such as problem solving skills, calculation methods and the language and basic concepts of chemistry. The book is designed to meet the specific needs of underprepared students. Concepts are presented only as they are needed, and developed from the simple to the complex. The text is divided into 18 chapters, each covering some particular aspect of chemistry such as matter, energy, and measurement; the properties of atoms; description of chemical bonding; study of chemical change; and nuclear and organic chemistry. Undergraduate students will find the book as a very valuable academic material.
Author: Brian W. Pfennig
Publisher: John Wiley & Sons
ISBN: 1118859103
Category : Science
Languages : en
Pages : 761
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Book Description
Aimed at senior undergraduates and first-year graduate students, this book offers a principles-based approach to inorganic chemistry that, unlike other texts, uses chemical applications of group theory and molecular orbital theory throughout as an underlying framework. This highly physical approach allows students to derive the greatest benefit of topics such as molecular orbital acid-base theory, band theory of solids, and inorganic photochemistry, to name a few. Takes a principles-based, group and molecular orbital theory approach to inorganic chemistry The first inorganic chemistry textbook to provide a thorough treatment of group theory, a topic usually relegated to only one or two chapters of texts, giving it only a cursory overview Covers atomic and molecular term symbols, symmetry coordinates in vibrational spectroscopy using the projection operator method, polyatomic MO theory, band theory, and Tanabe-Sugano diagrams Includes a heavy dose of group theory in the primary inorganic textbook, most of the pedagogical benefits of integration and reinforcement of this material in the treatment of other topics, such as frontier MO acid--base theory, band theory of solids, inorganic photochemistry, the Jahn-Teller effect, and Wade's rules are fully realized Very physical in nature compare to other textbooks in the field, taking the time to go through mathematical derivations and to compare and contrast different theories of bonding in order to allow for a more rigorous treatment of their application to molecular structure, bonding, and spectroscopy Informal and engaging writing style; worked examples throughout the text; unanswered problems in every chapter; contains a generous use of informative, colorful illustrations
Author: Gernot Frenking
Publisher: John Wiley & Sons
ISBN: 3527333142
Category : Science
Languages : en
Pages : 450
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Book Description
This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.
