discovering chemistry with natural bond orbitals

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Discovering Chemistry With Natural Bond Orbitals

Author : Frank Weinhold
ISBN : 9781118229194
Genre : Science
File Size : 87. 4 MB
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This book explores chemical bonds, their intrinsic energies, andthe corresponding dissociation energies which are relevant inreactivity problems. It offers the first book on conceptual quantumchemistry, a key area for understanding chemical principles andpredicting chemical properties. It presents NBO mathematicalalgorithms embedded in a well-tested and widely used computerprogram (currently, NBO 5.9). While encouraging a "look under thehood" (Appendix A), this book mainly enables students to gainproficiency in using the NBO program to re-express complexwavefunctions in terms of intuitive chemical concepts and orbitalimagery.

The Chemical Bond

Author : Gernot Frenking
ISBN : 9783527664719
Genre : Science
File Size : 77. 30 MB
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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.

The Chemical Bond I

Author : D. Michael P. Mingos
ISBN : 9783319335438
Genre : Science
File Size : 47. 94 MB
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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

Computational Studies In Organometallic Chemistry

Author : Stuart A. Macgregor
ISBN : 9783319316383
Genre : Science
File Size : 90. 66 MB
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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.

High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures

Author :
ISBN : 9780444594143
Genre : Science
File Size : 53. 27 MB
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The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends. This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures Emphasis on conceptual aspects Contributions by specialists who use the discussed methodologies in their everyday work

Molek Lorbitale Und Reaktionen Organischer Verbindungen

Author : Ian Fleming
ISBN : 9783527330690
Genre : Chemical bonds
File Size : 54. 13 MB
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Der lang erwartete Nachfolger des Klassikers "Grenzorbitale und Reaktionen organischer Verbindungen". Die Molekülorbitalheorie wird einfach, ohne komplizierte mathematische Formeln und mit vielen illustrativen Beispielen erklärt.

Einf Hrung In Die Molek Lspektroskopie

Author : Gerhard Herzberg
ISBN : 9783642723049
Genre : Science
File Size : 59. 13 MB
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(Wissenschaftliche Forschungsberichte, Reihe I, Abt. A, Band 74)

Valency And Bonding

Author : Frank Weinhold
ISBN : 0521831288
Genre : Science
File Size : 83. 96 MB
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The first modernized overview of chemical valency and bonding theory, based on current computational technology.

Organische Chemie

Author : Jonathan Clayden
ISBN : 3642347150
Genre : Science
File Size : 79. 72 MB
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Ein neuer Stern am Lehrbuch-Himmel: Organische Chemie von Clayden, Greeves, Warren - der ideale Begleiter für alle Chemiestudenten. Der Schwerpunkt dieses didaktisch durchdachten, umfassenden vierfarbigen Lehrbuches liegt auf dem Verständnis von Mechanismen, Strukturen und Prozessen, nicht auf dem Lernen von Fakten. Organische Chemie entpuppt sich als dabei als ein kohärentes Ganzes, mit zahlreichen logischen Verbindungen und Konsequenzen sowie einer grundlegenden Struktur und Sprache. Dank der Betonung von Reaktionsmechanismen, Orbitalen und Stereochemie gewinnen die Studierenden ein solides Verständnis der wichtigsten Faktoren, die für alle organisch-chemischen Reaktionen gelten. So lernen sie, auch Reaktionen, die ihnen bisher unbekannt waren, zu interpretieren und ihren Ablauf vorherzusagen. Der direkte, persönliche, studentenfreundliche Schreibstil motiviert die Leser, mehr erfahren zu wollen. Umfangreiche Online-Materialien führen das Lernen über das gedruckte Buch hinaus und vertiefen das Verständnis noch weiter.

Tabellen Zur Strukturaufkl Rung Organischer Verbindungen Mit Spektroskopischen Methoden

Author : Ernö Pretsch
ISBN : 3540078231
Genre : Science
File Size : 74. 39 MB
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