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A chemist's guide to valence bond theory [[electronic resource] /] / Sason Shaik, Philippe C. Hiberty
| A chemist's guide to valence bond theory [[electronic resource] /] / Sason Shaik, Philippe C. Hiberty |
| Autore | Shaik Sason S. <1943-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina | 541/.224 |
| Altri autori (Persone) | HibertyPhilippe C |
| Soggetto topico | Valence (Theoretical chemistry) |
| ISBN |
1-281-13485-6
9786611134853 0-470-19259-3 0-470-19258-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
A CHEMIST'S GUIDE TO VALENCE BOND THEORY; CONTENTS; PREFACE; 1 A Brief Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Resurgence; 1.1 Roots of VB Theory; 1.2 Origins of MO Theory and the Roots of VB-MO Rivalry; 1.3 One Theory is Up the Other is Down; 1.4 Mythical Failures of VB Theory: More Ground is Gained by MO Theory; 1.5 Are the Failures of VB Theory Real?; 1.5.1 The O(2) Failure; 1.5.2 The C(4)H(4) Failure; 1.5.3 The C(5)H(5)(+) Failure; 1.5.4 The Failure Associated with the Photoelectron Spectroscopy of CH(4)
1.6 Valence Bond is a Legitimate Theory Alongside Molecular Orbital Theory1.7 Modern VB Theory: Valence Bond Theory is Coming of Age; 2 A Brief Tour Through Some Valence Bond Outputs and Terminology; 2.1 Valence Bond Output for the H(2) Molecule; 2.2 Valence Bond Mixing Diagrams; 2.3 Valence Bond Output for the HF Molecule; 3 Basic Valence Bond Theory; 3.1 Writing and Representing Valence Bond Wave Functions; 3.1.1 VB Wave Functions with Localized Atomic Orbitals; 3.1.2 Valence Bond Wave Functions with Semilocalized AOs; 3.1.3 Valence Bond Wave Functions with Fragment Orbitals 3.1.4 Writing Valence Bond Wave Functions Beyond the 2e/2c Case3.1.5 Pictorial Representation of Valence Bond Wave Functions by Bond Diagrams; 3.2 Overlaps between Determinants; 3.3 Valence Bond Formalism Using the Exact Hamiltonian; 3.3.1 Purely Covalent Singlet and Triplet Repulsive States; 3.3.2 Configuration Interaction Involving Ionic Terms; 3.4 Valence Bond Formalism Using an Effective Hamiltonian; 3.5 Some Simple Formulas for Elementary Interactions; 3.5.1 The Two-Electron Bond; 3.5.2 Repulsive Interactions in Valence Bond Theory; 3.5.3 Mixing of Degenerate Valence Bond Structures 3.5.4 Nonbonding Interactions in Valence Bond Theory3.6 Structural Coefficients and Weights of Valence Bond Wave Functions; 3.7 Bridges between Molecular Orbital and Valence Bond Theories; 3.7.1 Comparison of Qualitative Valence Bond and Molecular Orbital Theories; 3.7.2 The Relationship between Molecular Orbital and Valence Bond Wave Functions; 3.7.3 Localized Bond Orbitals: A Pictorial Bridge between Molecular Orbital and Valence Bond Wave Functions; Appendix; 3.A.1 Normalization Constants, Energies, Overlaps, and Matrix Elements of Valence Bond Wave Functions 3.A.1.1 Energy and Self-Overlap of an Atomic Orbital-Based Determinant3.A.1.2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants; 3.A.2 Simple Guidelines for Valence Bond Mixing; Exercises; Answers; 4 Mapping Molecular Orbital-Configuration Interaction to Valence Bond Wave Functions; 4.1 Generating a Set of Valence Bond Structures; 4.2 Mapping a Molecular Orbital-Configuration Interaction Wave Function into a Valence Bond Wave Function; 4.2.1 Expansion of Molecular Orbital Determinants in Terms of Atomic Orbital Determinants 4.2.2 Projecting the Molecular Orbital-Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures |
| Record Nr. | UNINA-9910144262203321 |
Shaik Sason S. <1943->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
A chemist's guide to valence bond theory / / Sason Shaik, Philippe C. Hiberty
| A chemist's guide to valence bond theory / / Sason Shaik, Philippe C. Hiberty |
| Autore | Shaik Sason S. <1943-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2008 |
| Descrizione fisica | 1 online resource (332 p.) |
| Disciplina | 541/.224 |
| Altri autori (Persone) | HibertyPhilippe C |
| Soggetto topico | Valence (Theoretical chemistry) |
| ISBN |
1-281-13485-6
9786611134853 0-470-19259-3 0-470-19258-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
A CHEMIST'S GUIDE TO VALENCE BOND THEORY; CONTENTS; PREFACE; 1 A Brief Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Resurgence; 1.1 Roots of VB Theory; 1.2 Origins of MO Theory and the Roots of VB-MO Rivalry; 1.3 One Theory is Up the Other is Down; 1.4 Mythical Failures of VB Theory: More Ground is Gained by MO Theory; 1.5 Are the Failures of VB Theory Real?; 1.5.1 The O(2) Failure; 1.5.2 The C(4)H(4) Failure; 1.5.3 The C(5)H(5)(+) Failure; 1.5.4 The Failure Associated with the Photoelectron Spectroscopy of CH(4)
1.6 Valence Bond is a Legitimate Theory Alongside Molecular Orbital Theory1.7 Modern VB Theory: Valence Bond Theory is Coming of Age; 2 A Brief Tour Through Some Valence Bond Outputs and Terminology; 2.1 Valence Bond Output for the H(2) Molecule; 2.2 Valence Bond Mixing Diagrams; 2.3 Valence Bond Output for the HF Molecule; 3 Basic Valence Bond Theory; 3.1 Writing and Representing Valence Bond Wave Functions; 3.1.1 VB Wave Functions with Localized Atomic Orbitals; 3.1.2 Valence Bond Wave Functions with Semilocalized AOs; 3.1.3 Valence Bond Wave Functions with Fragment Orbitals 3.1.4 Writing Valence Bond Wave Functions Beyond the 2e/2c Case3.1.5 Pictorial Representation of Valence Bond Wave Functions by Bond Diagrams; 3.2 Overlaps between Determinants; 3.3 Valence Bond Formalism Using the Exact Hamiltonian; 3.3.1 Purely Covalent Singlet and Triplet Repulsive States; 3.3.2 Configuration Interaction Involving Ionic Terms; 3.4 Valence Bond Formalism Using an Effective Hamiltonian; 3.5 Some Simple Formulas for Elementary Interactions; 3.5.1 The Two-Electron Bond; 3.5.2 Repulsive Interactions in Valence Bond Theory; 3.5.3 Mixing of Degenerate Valence Bond Structures 3.5.4 Nonbonding Interactions in Valence Bond Theory3.6 Structural Coefficients and Weights of Valence Bond Wave Functions; 3.7 Bridges between Molecular Orbital and Valence Bond Theories; 3.7.1 Comparison of Qualitative Valence Bond and Molecular Orbital Theories; 3.7.2 The Relationship between Molecular Orbital and Valence Bond Wave Functions; 3.7.3 Localized Bond Orbitals: A Pictorial Bridge between Molecular Orbital and Valence Bond Wave Functions; Appendix; 3.A.1 Normalization Constants, Energies, Overlaps, and Matrix Elements of Valence Bond Wave Functions 3.A.1.1 Energy and Self-Overlap of an Atomic Orbital-Based Determinant3.A.1.2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants; 3.A.2 Simple Guidelines for Valence Bond Mixing; Exercises; Answers; 4 Mapping Molecular Orbital-Configuration Interaction to Valence Bond Wave Functions; 4.1 Generating a Set of Valence Bond Structures; 4.2 Mapping a Molecular Orbital-Configuration Interaction Wave Function into a Valence Bond Wave Function; 4.2.1 Expansion of Molecular Orbital Determinants in Terms of Atomic Orbital Determinants 4.2.2 Projecting the Molecular Orbital-Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures |
| Record Nr. | UNINA-9910813258303321 |
|
Shaik Sason S. <1943->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Mixed-valence systems : fundamentals, synthesis, electron transfer, and applications / / edited by Yu-Wu Zhong, Chun Yuan Liu, and Jeffrey R. Reimers
| Mixed-valence systems : fundamentals, synthesis, electron transfer, and applications / / edited by Yu-Wu Zhong, Chun Yuan Liu, and Jeffrey R. Reimers |
| Pubbl/distr/stampa | Weinheim, Germany : , : WILEY-VCH GmbH, , [2023] |
| Descrizione fisica | 1 online resource (515 pages) |
| Disciplina | 541.224 |
| Soggetto topico | Valence (Theoretical chemistry) |
| ISBN |
3-527-83528-8
3-527-83526-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910831190003321 |
| Weinheim, Germany : , : WILEY-VCH GmbH, , [2023] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multivalency : concepts, research & applications / / edited by Jurriaan Huskens [and three others]
| Multivalency : concepts, research & applications / / edited by Jurriaan Huskens [and three others] |
| Autore | Huskens Jurriaan |
| Edizione | [1st edition] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2018 |
| Descrizione fisica | 1 online resource (1 volume) : illustrations |
| Disciplina | 541.224 |
| Soggetto topico |
Valence (Theoretical chemistry)
Multivalent molecules |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-14349-7
1-119-14347-0 1-119-14350-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910270899503321 |
|
Huskens Jurriaan
|
||
| Hoboken, New Jersey : , : Wiley, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multivalency : concepts, research & applications / / edited by Jurriaan Huskens ... [et al.]
| Multivalency : concepts, research & applications / / edited by Jurriaan Huskens ... [et al.] |
| Edizione | [1st edition] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2018 |
| Descrizione fisica | 1 online resource (1 volume) : illustrations |
| Disciplina | 541/.224 |
| Soggetto topico |
Valence (Theoretical chemistry)
Multivalent molecules |
| ISBN |
1-119-14349-7
1-119-14347-0 1-119-14350-0 |
| Classificazione | 431.1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | und |
| Nota di contenuto | General Introduction to Multivalent Interactions. Additivity of Energy Contributions in Multivalent Complexes / Hans-Jörg Schneider -- Models and Methods in Multivalent Systems / Jurriaan Huskens -- Design Principles for Super Selectivity using Multivalent Interactions / Tine Curk, Jure Dobnikar, Daan Frenkel -- Multivalency in Biosystems / Jens Dernedde -- Multivalent Systems in Chemistry. Multivalency in Cyclodextrin/Polymer Systems / Akihito Hashidzume, Akira Harada -- Cucurbit[n]uril-Mediated Multiple Interactions / Zehuan Huang, Xi Zhang -- Multivalency as a Design Criterion in Catalyst Development / Paolo Scrimin, Maria A Cardona, Carlos M León Prieto, Leonard J Prins -- Multivalent Molecular Recognition on the Surface of Bilayer Vesicles / Jens Voskuhl, Ulrike Kauscher, Bart Jan Ravoo -- Multivalent Systems in Biology. Blocking Pathogens by Multivalent Inhibitors / Sumati Bhatia, Benjamin Ziem, Rainer Haag -- Multivalent Protein Recognition Using Synthetic Receptors / Akash Gupta, Moumita Ray, Vincent M Rotello -- Multivalent Calixarenes for the Targeting of Biomacromolecules / Francesco Sansone, Alessandro Casnati -- Cucurbit[n]uril Assemblies for Biomolecular Applications / Emanuela Cavatorta, Luc Brunsveld, Jurriaan Huskens, Pascal Jonkheijm -- Multivalent Lectin-Glycan Interactions in the Immune System / João T Monteiro, Bernd Lepenies -- Blocking Disease Linked Lectins with Multivalent Carbohydrates / Marjon Stel, Roland J Pieters. |
| Record Nr. | UNINA-9910830668103321 |
| Hoboken, N.J., : Wiley, 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multivalency : concepts, research & applications / / edited by Jurriaan Huskens ... [et al.]
| Multivalency : concepts, research & applications / / edited by Jurriaan Huskens ... [et al.] |
| Edizione | [1st edition] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2018 |
| Descrizione fisica | 1 online resource (1 volume) : illustrations |
| Disciplina | 541/.224 |
| Soggetto topico |
Valence (Theoretical chemistry)
Multivalent molecules |
| ISBN |
9781119143499
1119143497 9781119143475 1119143470 9781119143505 1119143500 |
| Classificazione | 431.1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | und |
| Nota di contenuto | General Introduction to Multivalent Interactions. Additivity of Energy Contributions in Multivalent Complexes / Hans-Jörg Schneider -- Models and Methods in Multivalent Systems / Jurriaan Huskens -- Design Principles for Super Selectivity using Multivalent Interactions / Tine Curk, Jure Dobnikar, Daan Frenkel -- Multivalency in Biosystems / Jens Dernedde -- Multivalent Systems in Chemistry. Multivalency in Cyclodextrin/Polymer Systems / Akihito Hashidzume, Akira Harada -- Cucurbit[n]uril-Mediated Multiple Interactions / Zehuan Huang, Xi Zhang -- Multivalency as a Design Criterion in Catalyst Development / Paolo Scrimin, Maria A Cardona, Carlos M León Prieto, Leonard J Prins -- Multivalent Molecular Recognition on the Surface of Bilayer Vesicles / Jens Voskuhl, Ulrike Kauscher, Bart Jan Ravoo -- Multivalent Systems in Biology. Blocking Pathogens by Multivalent Inhibitors / Sumati Bhatia, Benjamin Ziem, Rainer Haag -- Multivalent Protein Recognition Using Synthetic Receptors / Akash Gupta, Moumita Ray, Vincent M Rotello -- Multivalent Calixarenes for the Targeting of Biomacromolecules / Francesco Sansone, Alessandro Casnati -- Cucurbit[n]uril Assemblies for Biomolecular Applications / Emanuela Cavatorta, Luc Brunsveld, Jurriaan Huskens, Pascal Jonkheijm -- Multivalent Lectin-Glycan Interactions in the Immune System / João T Monteiro, Bernd Lepenies -- Blocking Disease Linked Lectins with Multivalent Carbohydrates / Marjon Stel, Roland J Pieters. |
| Record Nr. | UNINA-9910877247903321 |
| Hoboken, N.J., : Wiley, 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Non-covalent interactions in the synthesis and design of new compound / / edited by Abel M. Maharramov [and three others]
| Non-covalent interactions in the synthesis and design of new compound / / edited by Abel M. Maharramov [and three others] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (480 p.) |
| Disciplina | 541/.226 |
| Soggetto topico |
Supramolecular chemistry
Valence (Theoretical chemistry) |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-119-11385-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
TITLE PAGE ; COPYRIGHT PAGE ; CONTENTS ; NOTES ON EDITORS ; LIST OF CONTRIBUTORS ; PREFACE ; PART I ORGANIC SYNTHESIS ; CHAPTER 1 ACTIVATION OF COVALENT BONDS THROUGH NON-COVALENT INTERACTIONS
1.1 INTRODUCTION 1.2 EXAMPLES OF HYDROGEN BOND-ASSISTED ACTIVATIONS ; 1.3 HALOGEN BOND-ASSISTED ACTIVATIONS 1.4 OTHER TYPES OF NON-COVALENT INTERACTIONS AND PERSPECTIVES 1.5 FINAL COMMENTS ; ACKNOWLEDGMENTS ; REFERENCES ; CHAPTER 2 BORON-NITROGEN BOND: A USEFUL MOLECULAR CONSTRUCTION TOOL 2.1 INTRODUCTION 2.2 BN AROMATIC HETEROCYCLES ; 2.3 BN NONAROMATIC HETEROCYCLES ; 2.4 BN INTERACTION: SUPRAMOLECULAR ARCHITECTURES 2.5 BN INTERACTION: CHEMOSENSING 2.6 FINAL COMMENTS ; ACKNOWLEDGMENTS ; REFERENCES ; CHAPTER 3 INFLUENCE OF STERIC, ELECTRONIC, AND MOLECULAR PREORGANIZATION EFFECTS IN THE REACTIVITY OF ß-PHENYLETHYLAMINES WITH NONENOLIZABLE ALDEHYDES 3.1 INTRODUCTION |
| Record Nr. | UNINA-9910136883503321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Non-covalent interactions in the synthesis and design of new compound / / edited by Abel M. Maharramov [and three others]
| Non-covalent interactions in the synthesis and design of new compound / / edited by Abel M. Maharramov [and three others] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (480 p.) |
| Disciplina | 541/.226 |
| Soggetto topico |
Supramolecular chemistry
Valence (Theoretical chemistry) |
| ISBN | 1-119-11385-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
TITLE PAGE ; COPYRIGHT PAGE ; CONTENTS ; NOTES ON EDITORS ; LIST OF CONTRIBUTORS ; PREFACE ; PART I ORGANIC SYNTHESIS ; CHAPTER 1 ACTIVATION OF COVALENT BONDS THROUGH NON-COVALENT INTERACTIONS
1.1 INTRODUCTION 1.2 EXAMPLES OF HYDROGEN BOND-ASSISTED ACTIVATIONS ; 1.3 HALOGEN BOND-ASSISTED ACTIVATIONS 1.4 OTHER TYPES OF NON-COVALENT INTERACTIONS AND PERSPECTIVES 1.5 FINAL COMMENTS ; ACKNOWLEDGMENTS ; REFERENCES ; CHAPTER 2 BORON-NITROGEN BOND: A USEFUL MOLECULAR CONSTRUCTION TOOL 2.1 INTRODUCTION 2.2 BN AROMATIC HETEROCYCLES ; 2.3 BN NONAROMATIC HETEROCYCLES ; 2.4 BN INTERACTION: SUPRAMOLECULAR ARCHITECTURES 2.5 BN INTERACTION: CHEMOSENSING 2.6 FINAL COMMENTS ; ACKNOWLEDGMENTS ; REFERENCES ; CHAPTER 3 INFLUENCE OF STERIC, ELECTRONIC, AND MOLECULAR PREORGANIZATION EFFECTS IN THE REACTIVITY OF ß-PHENYLETHYLAMINES WITH NONENOLIZABLE ALDEHYDES 3.1 INTRODUCTION |
| Record Nr. | UNINA-9910830631903321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Theory and applications of the empirical valence bond approach : from physical chemistry to chemical biology / / edited by Fernanda Duarte, Shina Caroline Lynn Kamerlin ; with a foreword by Arieh Warshel
| Theory and applications of the empirical valence bond approach : from physical chemistry to chemical biology / / edited by Fernanda Duarte, Shina Caroline Lynn Kamerlin ; with a foreword by Arieh Warshel |
| Pubbl/distr/stampa | Chichester, England : , : Wiley, , 2017 |
| Descrizione fisica | 1 online resource (282 pages) : illustrations (some color) |
| Disciplina | 541/.224 |
| Soggetto topico |
Valence (Theoretical chemistry)
Chemical processes |
| ISBN |
1-119-24545-1
1-119-24554-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910165027403321 |
| Chichester, England : , : Wiley, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Theory and applications of the empirical valence bond approach : from physical chemistry to chemical biology / / edited by Fernanda Duarte, Shina Caroline Lynn Kamerlin ; with a foreword by Arieh Warshel
| Theory and applications of the empirical valence bond approach : from physical chemistry to chemical biology / / edited by Fernanda Duarte, Shina Caroline Lynn Kamerlin ; with a foreword by Arieh Warshel |
| Pubbl/distr/stampa | Chichester, England : , : Wiley, , 2017 |
| Descrizione fisica | 1 online resource (282 pages) : illustrations (some color) |
| Disciplina | 541/.224 |
| Soggetto topico |
Valence (Theoretical chemistry)
Chemical processes |
| ISBN |
1-119-24545-1
1-119-24554-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910827463203321 |
| Chichester, England : , : Wiley, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
