Unified valence bond theory of electronic structure applications
Nicolaos Demetrios Epiotis.
Bok Engelsk 1983 N. D. Epiotis,· Electronic books.
| Omfang | 1 online resource (VIII, 589 p.)
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| Utgave | 1st ed. 1983.
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| Opplysninger | Bibliographic Level Mode of Issuance: Monograph. - One. The Conceptual Power of Molecular Orbital Valence Bond (MOVB) Theory -- 1. The Induced Deexcitation Model -- 2. Why do Organolithium Monomers have Strange Structures? -- 3. The Molecular Orbital-Valence Bond Theory of Excited States -- 4. The “Forbidden” World of Chemistry -- 5. The Concept of Natural Ligand Nonbonded Repulsion. The Ethane Paradigm -- 6. Conformational Isomerism of N2H4 and Derivatives. The Stereochemical Consequences of “Forbiddenness” Removal -- 7. Geometric Isomerism: The Simplest Illustrator of Orbital Symmetry Control of Molecular Stereochemistry -- 8. Structural Isomerism and the Electronic Basis for Ligand Segregation on C2 Cores -- 9. The Saga of “Hypervalent” Molecules -- 10. The Molecular Orbital-Valence Bond Theory of Inorganic Chemistry -- 11. How to build Bridges by Molecular Orbital-Valence Bond Theory: The Structures of A2X4 Molecules -- 12. Why Benzene prefers to substitute and an Olefin ilikes to add? -- 13. Why “Effective” Bonds exist when “Real” Bonds are Absent: The Electronic Structure of the (1.1.1.) Propellane -- 14. The Detailed Electronic Structure of Carbocyclic Molecules and the Concept of Superaromaticity -- 15. The Explicit Theory of “Real” Electrocyclizations of Closed and Open Shell Molecules -- Two. Beyond Monodeterminantal MO Theory -- 16. Frontier Configurations and a New Classification of Annulenes -- 17. Frontier Configuration Theory of Spin Selection -- 18. Why a Net Bond exists when it appears to be Nonexistent: The Electronic Structures of F2 and Inert Gas Fluorides -- 19. Chemical Anticooperativity and Sigma-Pi Hybridization -- 20. The Stereochemical Consequences of Coulomb Polarization in Ground State Molecules -- 21. The Qualitative Rationalization and Prediction of “Correlation Effects” in “Complex” Ground State Molecules -- Epilogue -- Erratum.. - 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.
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| Emner | |
| Sjanger | |
| Dewey | |
| ISBN | 3-642-93239-8
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