Discovering Chemistry With Natural Bond Orbitals
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Discovering Chemistry With Natural Bond Orbitals
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Author : Frank Weinhold
language : en
Publisher: John Wiley & Sons
Release Date : 2012-06-15
Discovering Chemistry With Natural Bond Orbitals written by Frank Weinhold and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-15 with Science categories.
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.
Valency And Bonding
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Author : Frank Weinhold
language : en
Publisher: Cambridge University Press
Release Date : 2005-06-17
Valency And Bonding written by Frank Weinhold and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-06-17 with Science categories.
The first modernized overview of chemical valency and bonding theory, based on current computational technology.
The Chemical Bond
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Author : Gernot Frenking
language : en
Publisher: John Wiley & Sons
Release Date : 2014-07-08
The Chemical Bond written by Gernot Frenking and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-07-08 with Science categories.
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.
Natural Bond Orbital Analysis Of Resonance And Steric Interactions
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Author : Jay Kent Badenhoop
language : en
Publisher:
Release Date : 1994
Natural Bond Orbital Analysis Of Resonance And Steric Interactions written by Jay Kent Badenhoop and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with categories.
Complementary Bonding Analysis
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Author : Simon Grabowsky
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-04-06
Complementary Bonding Analysis written by Simon Grabowsky and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-04-06 with Science categories.
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.
Molecular Orbital And Natural Bond Orbital Studies Of Sometransition Metal Polysulfides
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Author : David Robert Kanis
language : en
Publisher:
Release Date : 1988
Molecular Orbital And Natural Bond Orbital Studies Of Sometransition Metal Polysulfides written by David Robert Kanis and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1988 with categories.
Exploring Chemical Concepts Through Theory And Computation
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Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2024-05-15
Exploring Chemical Concepts Through Theory And Computation written by Shubin Liu and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-15 with Science categories.
Exploring Chemical Concepts Through Theory and Computation Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today’s data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.
21st Century Challenges In Chemical Crystallography Ii
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Author : D. Michael P. Mingos
language : en
Publisher: Springer Nature
Release Date : 2021-01-20
21st Century Challenges In Chemical Crystallography Ii written by D. Michael P. Mingos and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-20 with Science categories.
This volume summarises recent developments and highlights new techniques which will define possible future directions for small molecule X-ray crystallography. It provides an insight into how specific aspects of crystallography are developing and shows how they may interact or integrate with other areas of science. The development of more sophisticated equipment and the massive rise in computing power has made it possible to solve the three-dimensional structure of an organic molecule within hours if not minutes. This successful trajectory has resulted in the ability to study ever more complex molecules and use smaller and smaller crystals. The structural parameters for over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of information creates a new set of problems for future generations of scientists. The volume provides some insight into how users of crystallographic structural data banks can navigate their way through a world where “big data” has become the norm. The coupling of crystallography to quantum chemical calculations provides detailed information about electron distributions in crystals affording a much more detailed analysis of bonding than has been possible previously. In quantum crystallography, quantum mechanical wavefunctions are used to extract information about bonding and properties from the measured X-ray structure factors. The advent of quantum crystallography has resulted in form and structure factors derived from quantum mechanics which have been used in advanced refinement and wavefunction fitting. This volume describes how quantum mechanically derived atomic form factors and structure factors are constructed to allow the improved description of the diffraction experiment. It further discusses recent developments in this field and illustrates their applications with a wide range of examples. This volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. It will also be relevant for the community of computational chemists who study chemical systems. Postgraduate students entering the field will benefit from a historical introduction to the way in which scientists have used the data derived from crystallography to develop new structural and bonding models.
Complementary Bonding Analysis
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Author : Simon Grabowsky
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-04-06
Complementary Bonding Analysis written by Simon Grabowsky and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-04-06 with Science categories.
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.
The Chemical Bond I
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Author : D. Michael P. Mingos
language : en
Publisher: Springer
Release Date : 2016-09-09
The Chemical Bond I written by D. Michael P. Mingos and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-09 with Science categories.
The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors