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50th anniversary of electron counting paradigms for polyhedral molecules : bonding in clusters, intermetallics and intermetalloids / / D. Michael P. Mingos, editor
| 50th anniversary of electron counting paradigms for polyhedral molecules : bonding in clusters, intermetallics and intermetalloids / / D. Michael P. Mingos, editor |
| Pubbl/distr/stampa | Cham, Switzerland : , : Springer, , [2021] |
| Descrizione fisica | 1 online resource (265 pages) |
| Disciplina | 541.224 |
| Collana | Structure and bonding |
| Soggetto topico | Chemical bonds |
| ISBN |
9783030848712
9783030848705 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910520071603321 |
| Cham, Switzerland : , : Springer, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
50th anniversary of electron counting paradigms for polyhedral molecules : historical and recent developments / / edited by D. MichaelP. Mingos
| 50th anniversary of electron counting paradigms for polyhedral molecules : historical and recent developments / / edited by D. MichaelP. Mingos |
| Pubbl/distr/stampa | Cham, Switzerland : , : Springer, , [2021] |
| Descrizione fisica | 1 online resource (255 pages) |
| Disciplina | 546.42 |
| Collana | Structure and Bonding |
| Soggetto topico | Chemical bonds |
| ISBN |
9783030848637
9783030848620 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910520097503321 |
| Cham, Switzerland : , : Springer, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomic charges, bond properties, and molecular energies [[electronic resource] /] / Sándor Fliszár
| Atomic charges, bond properties, and molecular energies [[electronic resource] /] / Sándor Fliszár |
| Autore | Fliszár Sándor |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2009 |
| Descrizione fisica | 1 online resource (248 p.) |
| Disciplina |
541
541.224 |
| Soggetto topico |
Chemical bonds
Atomic theory |
| ISBN |
1-281-93860-2
9786611938604 0-470-40591-0 0-470-40589-9 |
| Classificazione |
VE 5300
VK 5700 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
ATOMIC CHARGES, BOND PROPERTIES, AND MOLECULAR ENERGIES; CONTENTS; PREFACE; DEDICATION AND ACKNOWLEDGMENTS; I CHARGE DISTRIBUTIONS; 1 INTRODUCTION; 1.1 The Bond Energy Model; 1.2 Scope; 2 THEORETICAL BACKGROUND; 2.1 The Hartree-Fock Approximation; 2.2 Hartree-Fock-Roothaan Orbitals; 2.3 Configuration Interaction Calculations; 3 CORE AND VALENCE ELECTRONS; 3.1 Introduction; 3.2 Atomic Core and Valence Regions; 3.3 The Valence Region Energy of Atoms; 3.4 Summary; 4 THE VALENCE REGION OF MOLECULES; 4.1 Model; 4.2 The Core-Valence Separation in Real Space
4.3 Formula for the Valence Region Energy4.4 Interface with the Orbital Model; 4.5 Approximation for the Valence Energy; 4.6 Perturbation of the Valence Region; 4.7 Summary; 5 INDUCTIVE EFFECTS; ATOMIC CHARGES; 5.1 Introduction; 5.2 The Inductive Effects; 5.3 Meaningful Atomic Charges; 5.4 Selected Reference Net Atomic Charges; 6 ATOMIC CHARGES AND NMR SHIFTS; 6.1 Scope; 6.2 Introduction; 6.3 Merits of Charge-Shift Relationships; 6.4 Aromatic Hydrocarbons; 6.5 Relationships Involving sp(3) Carbon Atoms; 6.6 Relationships Involving Olefinic Carbons; 6.7 Carbon Bonded to Nitrogen or Oxygen 6.8 Correlations Involving N-15 NMR Shifts6.9 Correlations Involving O-17 Atoms; 6.10 Summary; 7 CHARGES AND IONIZATION POTENTIALS; 7.1 Conclusion; 8 POPULATION ANALYSIS; 8.1 The Standard Mulliken Formula; 8.2 Modified Population Analysis; 8.3 An Adequate Approximation; 8.4 Conclusions; II CHEMICAL BONDS: ENERGY CALCULATIONS; 9 THERMOCHEMICAL FORMULAS; 9.1 Basic Formulas; 9.2 Zero-Point and Heat Content Energies; 9.3 Concluding Remarks; 10 THE CHEMICAL BOND: THEORY (I); 10.1 Synopsis; 10.2 Nonbonded Interactions; 10.3 Reference Bonds; 10.4 Bond Energy: Working Formulas 10.5 Basic Theoretical Parameters10.6 Saturated Molecules; 11 THE CHEMICAL BOND: THEORY (II); 11.1 Valence Atomic Orbital Centroids; 11.2 Unsaturated Systems; 11.3 Recapitulation; 12 BOND DISSOCIATION ENERGIES; 12.1 Scope; 12.2 Theory; 12.3 Nonbonded Interactions; 12.4 Selected Reorganizational Energies; 12.5 Applications; 12.6 Conclusion; III APPLICATIONS; 13 SATURATED HYDROCARBONS; 13.1 Acyclic Alkanes; 13.2 Cycloalkanes; 14 UNSATURATED HYDROCARBONS; 14.1 Olefins; 14.2 Aromatic Molecules; 15 NITROGEN-CONTAINING MOLECULES; 15.1 Amines: Charges of the Carbon Atoms 15.2 Nitrogen Charges and Bond Energies15.3 Results; 16 OXYGEN-CONTAINING MOLECULES; 16.1 Ethers; 16.2 Alcohols; 16.3 Carbonyl Compounds; 17 PERSPECTIVES; APPENDIX: WORKING FORMULAS; A.1 Charge-NMR Shift Correlations; A.2 General Energy Formulas; A.3 Bond Energy Formulas; BIBLIOGRAPHY; INDEX |
| Record Nr. | UNINA-9910144114403321 |
Fliszár Sándor
|
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| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomic charges, bond properties, and molecular energies [[electronic resource] /] / Sándor Fliszár
| Atomic charges, bond properties, and molecular energies [[electronic resource] /] / Sándor Fliszár |
| Autore | Fliszár Sándor |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2009 |
| Descrizione fisica | 1 online resource (248 p.) |
| Disciplina |
541
541.224 |
| Soggetto topico |
Chemical bonds
Atomic theory |
| ISBN |
1-281-93860-2
9786611938604 0-470-40591-0 0-470-40589-9 |
| Classificazione |
VE 5300
VK 5700 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
ATOMIC CHARGES, BOND PROPERTIES, AND MOLECULAR ENERGIES; CONTENTS; PREFACE; DEDICATION AND ACKNOWLEDGMENTS; I CHARGE DISTRIBUTIONS; 1 INTRODUCTION; 1.1 The Bond Energy Model; 1.2 Scope; 2 THEORETICAL BACKGROUND; 2.1 The Hartree-Fock Approximation; 2.2 Hartree-Fock-Roothaan Orbitals; 2.3 Configuration Interaction Calculations; 3 CORE AND VALENCE ELECTRONS; 3.1 Introduction; 3.2 Atomic Core and Valence Regions; 3.3 The Valence Region Energy of Atoms; 3.4 Summary; 4 THE VALENCE REGION OF MOLECULES; 4.1 Model; 4.2 The Core-Valence Separation in Real Space
4.3 Formula for the Valence Region Energy4.4 Interface with the Orbital Model; 4.5 Approximation for the Valence Energy; 4.6 Perturbation of the Valence Region; 4.7 Summary; 5 INDUCTIVE EFFECTS; ATOMIC CHARGES; 5.1 Introduction; 5.2 The Inductive Effects; 5.3 Meaningful Atomic Charges; 5.4 Selected Reference Net Atomic Charges; 6 ATOMIC CHARGES AND NMR SHIFTS; 6.1 Scope; 6.2 Introduction; 6.3 Merits of Charge-Shift Relationships; 6.4 Aromatic Hydrocarbons; 6.5 Relationships Involving sp(3) Carbon Atoms; 6.6 Relationships Involving Olefinic Carbons; 6.7 Carbon Bonded to Nitrogen or Oxygen 6.8 Correlations Involving N-15 NMR Shifts6.9 Correlations Involving O-17 Atoms; 6.10 Summary; 7 CHARGES AND IONIZATION POTENTIALS; 7.1 Conclusion; 8 POPULATION ANALYSIS; 8.1 The Standard Mulliken Formula; 8.2 Modified Population Analysis; 8.3 An Adequate Approximation; 8.4 Conclusions; II CHEMICAL BONDS: ENERGY CALCULATIONS; 9 THERMOCHEMICAL FORMULAS; 9.1 Basic Formulas; 9.2 Zero-Point and Heat Content Energies; 9.3 Concluding Remarks; 10 THE CHEMICAL BOND: THEORY (I); 10.1 Synopsis; 10.2 Nonbonded Interactions; 10.3 Reference Bonds; 10.4 Bond Energy: Working Formulas 10.5 Basic Theoretical Parameters10.6 Saturated Molecules; 11 THE CHEMICAL BOND: THEORY (II); 11.1 Valence Atomic Orbital Centroids; 11.2 Unsaturated Systems; 11.3 Recapitulation; 12 BOND DISSOCIATION ENERGIES; 12.1 Scope; 12.2 Theory; 12.3 Nonbonded Interactions; 12.4 Selected Reorganizational Energies; 12.5 Applications; 12.6 Conclusion; III APPLICATIONS; 13 SATURATED HYDROCARBONS; 13.1 Acyclic Alkanes; 13.2 Cycloalkanes; 14 UNSATURATED HYDROCARBONS; 14.1 Olefins; 14.2 Aromatic Molecules; 15 NITROGEN-CONTAINING MOLECULES; 15.1 Amines: Charges of the Carbon Atoms 15.2 Nitrogen Charges and Bond Energies15.3 Results; 16 OXYGEN-CONTAINING MOLECULES; 16.1 Ethers; 16.2 Alcohols; 16.3 Carbonyl Compounds; 17 PERSPECTIVES; APPENDIX: WORKING FORMULAS; A.1 Charge-NMR Shift Correlations; A.2 General Energy Formulas; A.3 Bond Energy Formulas; BIBLIOGRAPHY; INDEX |
| Record Nr. | UNINA-9910825359403321 |
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Fliszár Sándor
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Bond dissociation energies in simple molecules [[electronic resource] /] / B. deB. Darwent
| Bond dissociation energies in simple molecules [[electronic resource] /] / B. deB. Darwent |
| Autore | Darwent B. deB |
| Pubbl/distr/stampa | [Washington, D.C.] : , : U.S. Dept. of Commerce, National Bureau of Standards, , [1970] |
| Descrizione fisica | 1 online resource (iv, 48 pages) |
| Collana | NSRDS-NBS |
| Soggetto topico |
Dissociation
Chemical bonds |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910697870203321 |
|
Darwent B. deB
|
||
| [Washington, D.C.] : , : U.S. Dept. of Commerce, National Bureau of Standards, , [1970] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Bond orders and energy components : extracting chemical information from molecular wave functions / / Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary
| Bond orders and energy components : extracting chemical information from molecular wave functions / / Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary |
| Autore | Mayer Istvan <1943, > |
| Pubbl/distr/stampa | Boca Raton : , : Taylor & Francis, , [2017] |
| Descrizione fisica | 1 online resource (240 pages) : illustrations |
| Disciplina | 541/.22 |
| Soggetto topico |
Wave functions
Chemical bonds Chemical structure Quantum chemistry |
| ISBN |
1-315-35720-8
1-315-37489-7 1-4200-9012-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Introduction -- 2. Basic ideas of Hilbert space analysis -- 3. A common framework : atomic resolution of identity -- 4. Analysis of the first-order density in Hilbert space -- 5. Effective AOs and effective minimal basis sets -- 6. Bond order and valence indices in the Hilbert space -- 7. Open-shell systems and local spins -- 8. Energy components in the Hilbert space -- 9. Analysis in the three-dimensional space. |
| Record Nr. | UNINA-9910136140503321 |
|
Mayer Istvan <1943, >
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||
| Boca Raton : , : Taylor & Francis, , [2017] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Catalyzed carbon-heteroatom bond formation [[electronic resource] /] / edited by Andrei K. Yudin
| Catalyzed carbon-heteroatom bond formation [[electronic resource] /] / edited by Andrei K. Yudin |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH, 2011 |
| Descrizione fisica | 1 online resource (523 p.) |
| Disciplina | 546.6812 |
| Altri autori (Persone) | YudinAndrei K |
| Soggetto topico |
Carbon compounds
Chemical bonds |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-63340-5
1-282-84957-3 9786612849572 3-527-63338-3 3-527-63339-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
1.3.5 Pd-Catalyzed Carboamination Reactions of Alkynes, Allenes, and Dienes1.3.6 Vicinal Difunctionalization of Alkenes and Allenes; 1.4 Synthesis of Nitrogen Heterocycles via Intermediate π-Allylpalladium Complexes; 1.4.1 Reactions Involving Oxidative Addition of Allylic Electrophiles; 1.4.2 Reactions Involving π-Allylpalladium Intermediates Generated via Alkene Carbopalladation; 1.4.3 Reactions Involving Aminopalladation of 1,3-Dienes; 1.4.4 Generation of Allylpalladium Intermediates through C-H Activation
2.5.2 Reductive Cyclization of Ketoacids and Ketoesters2.5.3 C-H Oxygenation; 2.5.4 Ring Closure of Benzoic Acids with Dihaloalkanes; 2.5.5 Baeyer-Villiger Oxidation of Cyclic Ketones; 2.5.6 Ring Opening of Cyclopropanes with Carboxylic Acids; 2.5.7 Ring Closure of o-Iodobenzoates with Aldehydes; 2.5.8 Synthesis of Lactones Involving CO2; 2.5.9 Michael Addition of α,β-Unsaturated N-Acylpyrrolidines; 2.5.10 [2 + 2] Cycloaddition of Ketenes and Aldehydes; 2.5.11 Tandem Cross-Metathesis/Hydrogenation Route to Lactones; 2.5.12 Modern Catalytic Variants of Classical Macrolactonizations 2.6 Conclusions and Outlook |
| Record Nr. | UNINA-9910140759103321 |
| Weinheim, Germany, : Wiley-VCH, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Catalyzed carbon-heteroatom bond formation [[electronic resource] /] / edited by Andrei K. Yudin
| Catalyzed carbon-heteroatom bond formation [[electronic resource] /] / edited by Andrei K. Yudin |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH, 2011 |
| Descrizione fisica | 1 online resource (523 p.) |
| Disciplina | 546.6812 |
| Altri autori (Persone) | YudinAndrei K |
| Soggetto topico |
Carbon compounds
Chemical bonds |
| ISBN |
3-527-63340-5
1-282-84957-3 9786612849572 3-527-63338-3 3-527-63339-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
1.3.5 Pd-Catalyzed Carboamination Reactions of Alkynes, Allenes, and Dienes1.3.6 Vicinal Difunctionalization of Alkenes and Allenes; 1.4 Synthesis of Nitrogen Heterocycles via Intermediate π-Allylpalladium Complexes; 1.4.1 Reactions Involving Oxidative Addition of Allylic Electrophiles; 1.4.2 Reactions Involving π-Allylpalladium Intermediates Generated via Alkene Carbopalladation; 1.4.3 Reactions Involving Aminopalladation of 1,3-Dienes; 1.4.4 Generation of Allylpalladium Intermediates through C-H Activation
2.5.2 Reductive Cyclization of Ketoacids and Ketoesters2.5.3 C-H Oxygenation; 2.5.4 Ring Closure of Benzoic Acids with Dihaloalkanes; 2.5.5 Baeyer-Villiger Oxidation of Cyclic Ketones; 2.5.6 Ring Opening of Cyclopropanes with Carboxylic Acids; 2.5.7 Ring Closure of o-Iodobenzoates with Aldehydes; 2.5.8 Synthesis of Lactones Involving CO2; 2.5.9 Michael Addition of α,β-Unsaturated N-Acylpyrrolidines; 2.5.10 [2 + 2] Cycloaddition of Ketenes and Aldehydes; 2.5.11 Tandem Cross-Metathesis/Hydrogenation Route to Lactones; 2.5.12 Modern Catalytic Variants of Classical Macrolactonizations 2.6 Conclusions and Outlook |
| Record Nr. | UNINA-9910830263203321 |
| Weinheim, Germany, : Wiley-VCH, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Catalyzed carbon-heteroatom bond formation / / edited by Andrei K. Yudin
| Catalyzed carbon-heteroatom bond formation / / edited by Andrei K. Yudin |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH, 2011 |
| Descrizione fisica | 1 online resource (523 p.) |
| Disciplina | 546.6812 |
| Altri autori (Persone) | YudinAndrei K |
| Soggetto topico |
Carbon compounds
Chemical bonds |
| ISBN |
3-527-63340-5
1-282-84957-3 9786612849572 3-527-63338-3 3-527-63339-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
1.3.5 Pd-Catalyzed Carboamination Reactions of Alkynes, Allenes, and Dienes1.3.6 Vicinal Difunctionalization of Alkenes and Allenes; 1.4 Synthesis of Nitrogen Heterocycles via Intermediate π-Allylpalladium Complexes; 1.4.1 Reactions Involving Oxidative Addition of Allylic Electrophiles; 1.4.2 Reactions Involving π-Allylpalladium Intermediates Generated via Alkene Carbopalladation; 1.4.3 Reactions Involving Aminopalladation of 1,3-Dienes; 1.4.4 Generation of Allylpalladium Intermediates through C-H Activation
2.5.2 Reductive Cyclization of Ketoacids and Ketoesters2.5.3 C-H Oxygenation; 2.5.4 Ring Closure of Benzoic Acids with Dihaloalkanes; 2.5.5 Baeyer-Villiger Oxidation of Cyclic Ketones; 2.5.6 Ring Opening of Cyclopropanes with Carboxylic Acids; 2.5.7 Ring Closure of o-Iodobenzoates with Aldehydes; 2.5.8 Synthesis of Lactones Involving CO2; 2.5.9 Michael Addition of α,β-Unsaturated N-Acylpyrrolidines; 2.5.10 [2 + 2] Cycloaddition of Ketenes and Aldehydes; 2.5.11 Tandem Cross-Metathesis/Hydrogenation Route to Lactones; 2.5.12 Modern Catalytic Variants of Classical Macrolactonizations 2.6 Conclusions and Outlook |
| Record Nr. | UNINA-9910840651903321 |
| Weinheim, Germany, : Wiley-VCH, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The chemical bond : chemical bonding across the perodic table / / edited by Gernot Frenking and Sason Shaik
| The chemical bond : chemical bonding across the perodic table / / edited by Gernot Frenking and Sason Shaik |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH Verlag GmbH & Co, , 2014 |
| Descrizione fisica | 1 online resource (544 p.) |
| Disciplina | 541.224 |
| Soggetto topico |
Chemical bonds - Mathematical models
Chemical bonds |
| ISBN |
3-527-66467-X
3-527-66465-3 3-527-66468-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910132214803321 |
| Weinheim, Germany : , : Wiley-VCH Verlag GmbH & Co, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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