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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
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomic charges, bond properties, and molecular energies / / Sandor Fliszar
| Atomic charges, bond properties, and molecular energies / / Sandor Fliszar |
| 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 |
9786611938604
9781281938602 1281938602 9780470405918 0470405910 9780470405895 0470405899 |
| 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 |
|
Fliszár Sándor
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / / Adalbert Kerber [and four others]
| Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / / Adalbert Kerber [and four others] |
| Autore | Kerber Adalbert |
| Pubbl/distr/stampa | Berlin : , : Walter de Gruyter GmbH & Co., KG, , [2014] |
| Descrizione fisica | 1 online resource (521 p.) |
| Disciplina | 542/.85 |
| Soggetto topico |
Cheminformatics
Chemistry - Mathematics |
| Soggetto non controllato |
Chemoinformatics
Combinatorial Chemistry Mass Spectra Classification Mass Spectrometry Mathematical Chemistry Molecular Descriptor Molecular Graph Molecular Structure Elucidation Molecular Structure Generation Quantitative Structure-Property Relationship |
| Classificazione | VE 5300 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front matter -- Preface -- Contents -- List of figures -- List of figures -- List of symbols -- Introduction and outline -- 1. Basics of graphs and molecular graphs -- 2. Advanced properties of molecular graphs -- 3. Chirality -- 4. Stereoisomers -- 5. Molecular structure generation -- 6. Supervised statistical learning -- 7. Quantitative structure-property relationships -- 8. Molecular structure elucidation -- 9. Case studies of CASE -- A. Lists of molecular descriptors -- B. Substructures for MS classifiers -- C. Molecular formulas by mass and ion type -- D. Isomers by mass and molecular formula -- Bibliography -- Index |
| Record Nr. | UNINA-9910787602303321 |
|
Kerber Adalbert
|
||
| Berlin : , : Walter de Gruyter GmbH & Co., KG, , [2014] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / / Adalbert Kerber [and four others]
| Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / / Adalbert Kerber [and four others] |
| Autore | Kerber Adalbert |
| Pubbl/distr/stampa | Berlin : , : Walter de Gruyter GmbH & Co., KG, , [2014] |
| Descrizione fisica | 1 online resource (521 p.) |
| Disciplina | 542/.85 |
| Soggetto topico |
Cheminformatics
Chemistry - Mathematics |
| Soggetto non controllato |
Chemoinformatics
Combinatorial Chemistry Mass Spectra Classification Mass Spectrometry Mathematical Chemistry Molecular Descriptor Molecular Graph Molecular Structure Elucidation Molecular Structure Generation Quantitative Structure-Property Relationship |
| Classificazione | VE 5300 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front matter -- Preface -- Contents -- List of figures -- List of figures -- List of symbols -- Introduction and outline -- 1. Basics of graphs and molecular graphs -- 2. Advanced properties of molecular graphs -- 3. Chirality -- 4. Stereoisomers -- 5. Molecular structure generation -- 6. Supervised statistical learning -- 7. Quantitative structure-property relationships -- 8. Molecular structure elucidation -- 9. Case studies of CASE -- A. Lists of molecular descriptors -- B. Substructures for MS classifiers -- C. Molecular formulas by mass and ion type -- D. Isomers by mass and molecular formula -- Bibliography -- Index |
| Record Nr. | UNINA-9910824359903321 |
|
Kerber Adalbert
|
||
| Berlin : , : Walter de Gruyter GmbH & Co., KG, , [2014] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||