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Softcover. Zustand: Sehr gut. Berlin, Springer 1983. gr.8°. Many figs. VIII, 585 p. Pbck. Lecture Notes in Chemistry, 34.- Slightly browned.

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - In the last fifty years. computational chemistry has made impressive strides. Huckel NO computations were rapidly succeeded by semiempirical monodeterminantal Self Consistent Field (SCF) MO calculations which now give way to high quality ab initio calculations of the poly-determinantal SCF-MO and Generalized VB variety. By contrast. no analogous progress has been made in the area of the qualitative theo~ of chemical bonding. In fact. more than a half-centu~ after the exposition of HUckel MO theory the conceptual superstructure of chemist~ is still founded on it. This is made glaringly evident by the fact that highly sophisticated computations are still interpreted with primitive HUckel MO theory. despite the fact that most chemists are well aware of its formal deficiencies. The current popularity Qf qual1tati. ve MO theory among experimental i sts is not the resul t ~f fonnai -advances ~Wt, rather the consequence of stimulating application of old MO theoreti~a. 1 ~oncepts. : . . '' This work attemps to improve this situation by outlining a~t. iJlitative theory of chemical bonding which operates at a high level of theoretical sophistication. It was first presented at the NATO Advanced Study Institute on 'Topics in Theoretical Organic Chemistry' in Gargnano. Italy. in June 1979. and in other international meetings and conferences. colloquia. and informal gatherings in the period of time follOWing the Gargnano meeting. It was also presented in a seminar given at the University of Washington in October 1980.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - The bond diagrammatic representation of molecules is the foundation of MOVB theory. To a certain extent, this kind of representation is analogous to the one on which 'resonance theory' is based and this fact can be projected by a comparison of the various ways in which MOVB theory depicts a species made up of three core and two ligand MO's which define two subsystems containing a total of six electrons and the ways in which 'resonance theory' (i. e. , qualitative VB theory) depicts a six-electron-six-AO species such as the pi system of CH =CH-CH=CH-CH=O. The 2 different pictorial representations are shown in Scheme 1 so that the analogies are made evident. First of all, the total MOVB diagrammatic representation of the 6/5 species is obtained by a linear combination of three complete bond diagrams, as in Al, which describe the optimal linear combination of!l! MOVB Configuration Wavefunctions (CW's). By the same token, a total VB diagrammatic representation of the 6/6 species can be obtained by writing a 'dot structure', as in Bl, and taking this to mean the optimal linear combination of all VB CW's. Next, we can approxi mate the MOVB wavefunction of the 6/5 species by one complete (or detailed) bond dia gram' (A2). No simple VB representation analogy can be given in this case. Alterna tively, we can approximate the MOVB wavefunction by a linear combination of compact bond diagrams, as in A3, in the way described before.

Taschenbuch. Zustand: Neu. Unified Valence Bond Theory of Electronic Structure | Applications | N. D. Epiotis | Taschenbuch | viii | Englisch | 1983 | Springer | EAN 9783540120001 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Inhaltsangabe1. One-Determinental Theory of Chemical Reactivity.- 1.1 General Principles and Computational Schemes.- 1.2 Qualitative One-Determinental Models of Chemical Reactivity.- 1.3 The Static One Electron Molecular Orbital Model.- 1.4 Orbital Energies. The Donor-Acceptor Classification of Molecules and the Concept of Reaction Polarity.- 1.5 One Electron Interaction Matrix Elements and Overlap Integrals.- 1.6 The Woodward-Hoffmann Molecular Orbital Correlation Diagram.- 2. Configuration Interaction Overview of Chemical Reactivity.- 2.1 General Principles.- 2.2 Qualitative Configuration Interaction Models of Chemical Reactivity.- 2.3 The Static Linear Combination of Fragment Configurations Method.- 2.4 The Static Delocalized Configuration Interaction Method.- 2.5 The Dynamic Delocalized Configuration Interaction Method.- 3. The Dynamic Linear Combination of Fragment Configurations Method.- 3.1 Definitions.- 3.2 General Theoretical Considerations.- 3.3 The Interaction of Diabatic Surfaces.- 3.4 Polarity Control of Barrier Heights and Decay Efficiencies.- 3.5 The Effect of Excitation Energy on Photochemical Barrier Height.- 3.6 Diabatic Surface Interrelationships. A Classification of Chemical Reactions.- 4. Even-Even Intermodular Multicentric Reactions.- 4.1 Potential Energy Surfaces for 2 +2 Cycloadditions.- 4.2 The Effect of Polarity. Potential Energy Surfaces for Nonionic and Ionic In 2 +2 Cycloadditions.- 4.3 Pericyclic, Effectively Pericyclic and Quasipericyclic Reactions.- 4.4 The Effect of Unsymmetrical Substitution and the Effect of Conjugative Substitution.- 4.5 The Regiochemistry of 2 +2 Cycloadditions.- 4.6 Isomeric Reactions and the Topochemistry of 2 +2 Cycloreversions.- 4.7 The Topochemistry of Intramolecular Cycloadditions.- 4.8 The Selectivity-Polarity Relationship.- 4.9 Reaction Intermediates and Types of Organic Mechanisms.- 4.10 2 +2 Nonionic Photocycloadditions Involving n \* Excitation.- 4.11 The Effect of Low Lying Diexcited Diabatic Surfaces in Photoreactions.- 4.12 The Problem of Energy Wastage. The Concept of Dual Channel Photoreactions.- 4.13 Generalizations.- 5. The Problem of Correlation Imposed Barriers.- 6. Reactivity Trends of Thermal Cycloadditions.- 6.1 Introduction.- 6.2 Mechanisms of Stereochemical Nonretention in Cycloadditions.- 6.3 Reactivity Trends of Thermal Nonionic 2 +2 Cycloadditions.- 6.4 Reactivity Trends of Thermal Ionic 2 +2 Cycloadditions.- 6.5 The 2 +2 Ionic Cycloaddition Problem.- 6.6 Reactivity Trends of Thermal Nonionic 4 +2 Cycloadditions.- 6.7 Reactivity Trends of Thermal Ionic 4 +2 Cycloadditions.- 7. Reactivity Trends of Singlet Photochemical Cycloadditions.- 7.1 Introduction.- 7.2 The Chorochemistry of Singlet 2 +2 Photocycloadditions.- 7.3 'Unusual' Head to Head vs. Head to Tail Regioselectivity of Photocycloadditions.- 7.4 n \* State Dual Channel Mechanisms of Polar Nonionic Carbonyl Photocycloadditions.- 7.5 \* State Dual Channel Mechanisms of Polar Nonionic Photocycloadditions.- 8. Miscellaneous Intermolecular Multicentric Reactions.- 8.1 Cycloadditions of Cumulene Systems.- 8.2 The Ene Reaction.- 8.3 1,3 Dipolar Cycloadditions.- 9. A ddition Reactions.- 9.1 Introduction.- 9.2 Potential Energy Surfaces for 2 +2 Additions.- 9.3 Reactivity Trends of 2 +2 Additions.- 10. Even-Odd Multicentric Intermolecular Reactions.- 10.1 Potential Energy Surfaces for 2 +1 Cycloadditions.- 10.2 Reactivity Trends of Cationic Even-Odd Retro-Cycloadditions and Eliminations.- 11. Potential Energy Surfaces for Odd-Odd Multicentric Intermolecular Reactions.- 12. Even-Even Intermolecular Bicentric Reactions.- 12.1 Potential Energy Surfaces for Electrophilic and Nucleophilic Additions.- 12.2 Reactivity Trends of Electrophilic and Nucleophilic Substitutions.- 13. Even-Odd Intermolecular Bicentric Reactions.- 13.1 Potential Energy Surfaces for Radical Additions.- 13.2 Reactivity Trends of Radical Substitution Reactions.- 14. Odd-Odd Intermolecular Bicentric Reactions. Potential Energy Surf.