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50 Years of Structure and Bonding – The Anniversary Volume / / edited by D. Michael P. Mingos
| 50 Years of Structure and Bonding – The Anniversary Volume / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (VIII, 347 p. 100 illus., 64 illus. in color.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Chemistry, Physical and theoretical Inorganic Chemistry Physical Chemistry Theoretical and Computational Chemistry |
| ISBN | 3-319-35138-9 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Fullerene Based Materials -- Single Molecule Magnets and Related Phenomena -- Photofunctional Transition Metal Complexes -- High Energy Density Materials -- Recognition of Anions -- Functional Phthalocyanine Molecular Materials -- Molecular Catalysis of Rare Earth Elements -- Electron Density and Chemical Bonding -- Molecular Design and Inorganic Biochemistry -- Optical Spectra and Chemical Bonding in Inorganic Compounds. |
| Record Nr. | UNINA-9910254048003321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 | ||
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Applications of Density Functional Theory to Biological and Bioinorganic Chemistry / / edited by Mihai V. Putz, D Michael P Mingos
| Applications of Density Functional Theory to Biological and Bioinorganic Chemistry / / edited by Mihai V. Putz, D Michael P Mingos |
| Edizione | [1st ed. 2013.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 |
| Descrizione fisica | 1 online resource (XII, 236 p. 107 illus., 41 illus. in color.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Inorganic Chemistry |
| ISBN | 3-642-32750-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Recent progress in density functional methodology for biomolecular modeling / Dennis R. Salahub, Aurélien de la Lande, Annick Goursot, Rui Zhang, and Yue Zhang -- Density functional theory and molecular interactions: dispersion interactions / Eugene S. Kryachko -- Redox activation of small molecules at biological metal centers / Radu Silaghi-Dumitrescu -- The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry / Mauro Causà, Maddalena D'Amore, Carmine Garzillo, Franceso Gentile, and Andreas Savin -- Biological activity and toxicity: a conceptual DFT approach / Arindam Chakraborty, Sudip Pan, and Pratim K. Chattaraj -- DFT chemical reactivity driven by biological activity: applications for the toxicological fate of chlorinated PAHs / Mihai V. Putz, Ana-Maria Putz. |
| Record Nr. | UNINA-9910437820603321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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The Chemical Bond I : 100 Years Old and Getting Stronger / / edited by D. Michael P. Mingos
| The Chemical Bond I : 100 Years Old and Getting Stronger / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (VII, 252 p.) |
| Disciplina | 541.224 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Chemistry, Physical and theoretical Inorganic Chemistry Theoretical and Computational Chemistry Physical Chemistry |
| ISBN | 3-319-33543-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The Chemical Bond: Lewis and Kossel’s Landmark Contribution -- Charge Density and Chemical Bonding -- Lewis Description of Bonding in Transition Metal Complexes -- Gilbert Lewis and the Model of Dative Bonding -- Structure and Bonding Patterns in Large Molecular Ligated Metal Clusters -- Electronic Properties of Endohedral Clusters of Group 14 -- The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes. |
| Record Nr. | UNINA-9910254044803321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The Chemical Bond II : 100 Years Old and Getting Stronger / / edited by D. Michael P. Mingos
| The Chemical Bond II : 100 Years Old and Getting Stronger / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (VII, 267 p.) |
| Disciplina | 541.224 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Chemistry, Physical and theoretical Inorganic Chemistry Theoretical and Computational Chemistry Physical Chemistry |
| ISBN | 3-319-33522-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intro -- Preface -- Contents -- Lewis and Kossel´s Legacy: Structure and Bonding in Main-Group Compounds -- 1 Introduction: The Contributions of G. N. Lewis, W. Kossel, and I. Langmuir from 1916 to 1923 -- 2 Structure and Bonding in Crystalline Alkali Metal Halides -- 2.1 Structure and Bonding in Gaseous, Monomeric Alkali Metal Halides -- 3 The Dihalides of the Group 2 and Group 12 Metals: From Ionic to Polar Covalent Bonding -- 3.1 Structures and Bonding in the Solid State -- 3.2 The Electrical Conductivities of Molten Dichlorides -- 3.3 Structure and Bonding in the Gaseous Monomers -- 4 Ionic Radii -- 4.1 Atomic Radii from Unit Cell Dimensions -- 4.2 Topological Analyses of Charge Densities in Ionic Crystals and ``Crystal Radii´´ -- 5 Electronegativity and Electronegativity Coefficients -- 6 Covalent Compounds: Bond Distances and Coordination Geometries -- 6.1 The Crystal Structures of the Group 14 Elements -- 6.2 Standard Tetrahedral Bond Radii -- 6.3 Covalent Radii -- 6.4 Coordination Geometries and sp Hybrid Atomic Orbitals -- 6.5 Coordination Geometries and Electron Counts -- 6.6 Inductive Effects on Bond Distances and Bond Energies -- 7 Coordination Compounds and Electron Donor-Acceptor Bonds -- 7.1 Werner´s Model for the Structures of Complex Salts of Transition Metals -- 7.2 Coordinate Links and Electron Donor-Acceptor Bonds -- 7.3 The Difference Between Coordinate and Normal Covalent Bonds: Amine Borane and Ethane -- 7.4 Aminoborane and Dative pi-Bonding -- 7.5 Coordination Compounds of Aluminum -- 7.6 Aluminum Amides, Aluminum Imides, and Aluminum Nitride: Al-N Bonds with Partial Dative Character -- 7.7 Some Coordination Compounds of Zinc and Silicon -- 7.8 Anionic Complexes -- 8 Lewis-Valent and Subvalent Chlorides of the Group 13 and 14 Elements -- 8.1 The Inert Electron Pair.
8.2 The Polar Covalent Chlorides of the Group 12 Metals -- 8.3 The Group 13 Element Chlorides -- 8.4 The Group 14 Element Chlorides -- 9 Compounds of Hypervalent Main-Group Elements -- 9.1 The Structures of Hypervalent Compounds of Phosphorus -- 9.2 The Structures of Hypervalent Compounds of Sulfur -- 9.3 Hypervalent Compounds of Group 17 Elements -- 9.4 Hypervalent Compounds of Xenon -- 9.5 Nitrogen Oxides and Related Compounds -- 9.6 d-Orbitals or Not: Ab Initio Calculations and Electron Density Studies -- 10 Concluding Remarks -- 10.1 Electron Pairs and Electron Octets -- References -- Quantum Chemical Topology -- 1 Chemical Bonding Is Alive -- 2 The Roots of the Chemical Bond -- 3 Lewis -- 4 The Electron Density -- 5 The Topological Atom -- 6 The Nature of the Topological Partitioning -- 7 The Quantum Atom -- 8 The Bond Critical Point (BCP) -- 9 Interacting Quantum Atoms (IQA) -- 10 Applying IQA to Homonuclear Diatomics -- 11 Bond Order -- 12 Interatomic Exchange Energies (VxAB) in Some Simple Molecules -- 13 The Laplacian of the Electron Density: The Atomic L-Graph -- 14 Atomic Charges -- 15 Conclusion -- References -- Electron Pairs in Position Space -- 1 Introduction -- 2 Short Survey on Localizability -- 2.1 Event Probabilities and Loges -- 2.2 Correlation of Electronic Motion -- 2.3 Fermi Hole Mobility Function -- 2.4 Correction Term for Kinetic Energy Density -- 2.5 Electron Localization Function of Becke and Edgecombe -- 2.5.1 Interpretation of Dobson -- 2.6 Electron Localization Function of Savin -- 2.7 Variations on ELF -- 2.7.1 Removing the Orbital Dependency -- 2.7.2 Consideration of Wave Function Representation -- 2.7.3 ELF for Separate Contributions -- 2.8 Localized Orbital Locator -- 2.9 Probability Distributions and Maximal Probability Domains -- 2.10 Integrals of Pair Density -- 2.11 Electron Pair Localization Function. 2.12 Measure of Covariance -- 3 Some Remarks to ELF -- 3.1 ELF Does Not Mirror Pauli Repulsion -- 3.2 Uniform Electron Gas Calibration -- 3.3 Calculations with Pseudopotentials -- 3.4 Differences of ELF Values -- 3.5 ELF for Correlated Wave Functions -- 4 Electron Localizability Indicator -- 4.1 From Continuous to Discrete -- 4.1.1 One-Dimensional Space -- 4.1.2 Compactness and Locality of Effects -- 4.1.3 Compact Space Partitioning Around an Atom -- 4.2 omega-Restricted Space Partitioning -- 4.2.1 1-Particle Control Function -- 4.2.2 2-Particle Control Function -- 4.3 From Discrete to Quasi-continuous -- 4.4 The Electron Localizability Indicator -- 4.4.1 ELI-D and ELI-q -- 4.4.2 ELI-D or ELI-q? -- 4.5 ELI for Ionic Bond -- 4.6 ELI for Covalent Bond -- 4.6.1 The C3H6 Molecule -- 5 Conclusions -- References -- New Landscape of Electron-Pair Bonding: Covalent, Ionic, and Charge-Shift Bonds -- 1 Introduction -- 2 The Development of the Notion of Electron-Pair Bonding -- 3 The Valence Bond Description of the Two-Electron Bond -- 3.1 The Pauling Covalent-Ionic Superposition Scheme of the Two-Electron Bond -- 3.2 Limitations of the Pauling Scheme -- 4 A Modern VB Perspective of the Two-Electron Bond -- 5 Characterization of CSB by Other Theoretical Methods -- 5.1 VB Characterization of Bond Types -- 5.2 ELF and AIM Characterization of Bond Types -- 5.2.1 ELF Characterization of Bond Types -- 5.2.2 AIM Characterization of Bond Types -- 6 Common Trends of Bond Types Revealed by VB, AIM, and ELF -- 6.1 Common Conclusions in VB and AIM Analyses of Bonds -- 6.2 Common Conclusions in VB and ELF Analyses of Bonds -- 6.3 Common Conclusions in VB, ELF, and AIM Analyses of Bonds -- 6.4 The Three Bonding Families -- 7 How Does MO Theory Reveal CSB? -- 8 Physical Origins of CSB -- 8.1 CSB and Atomic Size -- 8.2 The Pauli Repulsion Pressure as a Driving Force for CSB. Textbox -- 9 Trends in Electron-Pair Bonds -- 10 Additional Factors of CSB -- 11 Transforming Covalent Bonds to CSBs by Substitution -- 12 Experimental Manifestations of CS Bonding -- 12.1 Evidence for CSB from Electron Density Measurements -- 12.2 Atom Transfer Reactivity as Means of Experimental Quantification of Charge-Shift Resonance Energies -- 12.3 Mechanistic Impacts of CSB in the Ionic Chemistry of Silicon in Condensed Phases -- 13 CSB and Electron-Rich Hypervalent Molecules -- 13.1 Hypervalency of Noble Gas and Isoelectronic Groups -- 13.2 Pentacoordinated Silicon Compounds and Low-Barrier Hydrogen Bonds -- 14 Scope and Territory of CS Bonding and Concluding Remarks -- References -- The Relevance of the ELF Topological Approach to the Lewis, Kossel, and Langmuir Bond Model -- 1 The Interpretation of Footprints Yields to Understand the Matter -- 2 Electronic Domains in Quantum Mechanics -- 3 The ELF Basins -- 3.1 Nomenclature -- 3.2 Localization Domains -- 4 The Properties of the ELF Basins -- 4.1 The ELF Population Analysis -- 5 The ELF Basins and the Molecular Geometry -- 5.1 Arrangement of the Basins and VSEPR Rules -- 5.2 Molecular Deformations: Reactivity and Reaction Mechanisms -- 6 Characterization of the Bonding -- 7 A Useful Tool to Explain Chemistry -- Appendix A: Density of Probability Functions -- Appendix B: Statistical Population Analysis for Nonoverlapping Partition -- Appendix C: Mathematical Glossary -- Dynamical System -- Critical Points -- Domain -- Computational Details -- References -- Comparison of the Cr-Cr Quadruple and Quintuple Bonding Mechanisms -- 1 Introduction -- 2 The History of Multiple Bonding -- 3 Variability of the Cr-Cr Distances and Pyramidality Effect -- 4 Representative MO Diagrams for Cr-Cr Multiple Bonds -- 5 Quadruple vs. Quintuple Cr-Cr Bonds -- 6 A Close-Up on the Molecular Orbitals -- 7 Conclusions. 8 Computational Details -- References -- Index. |
| Record Nr. | UNINA-9910254047303321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The Chemical Bond III : 100 years old and getting stronger / / edited by D. Michael P. Mingos
| The Chemical Bond III : 100 years old and getting stronger / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (VII, 205 p.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Chemistry, Physical and theoretical Inorganic Chemistry Theoretical and Computational Chemistry Physical Chemistry |
| ISBN | 3-319-35146-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910254150803321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Gold Clusters, Colloids and Nanoparticles I / / edited by D. Michael P. Mingos
| Gold Clusters, Colloids and Nanoparticles I / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (IX, 282 p. 137 illus., 90 illus. in color.) : online resource |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Nanochemistry Chemistry, Physical and theoretical Inorganic Chemistry Theoretical and Computational Chemistry |
| ISBN | 3-319-07848-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A historical introduction -- Theoretical studies on gold clusters and nanoparticles -- Gold Nanoclusters: Size-Controlled Synthesis and Crystal Structures -- Progress in the Synthesis and Characterization of Gold Nanoclusters -- Structural aspects of phosphine-coordinated ultrasmall gold clusters: the next generation -- Structure & Bonding in the Metal-Rich Gold-Thiolate Cluster Compounds -- Gold nano-alloys -- Model catalysts based on Au clusters and nano particles -- Gold clusters in the gas phase -- Gas phase formation, structure and reactivity of gold cluster ions. |
| Record Nr. | UNINA-9910298646503321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Gold Clusters, Colloids and Nanoparticles II / / edited by D. Michael P. Mingos
| Gold Clusters, Colloids and Nanoparticles II / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (IX, 233 p. 110 illus., 68 illus. in color.) : online resource |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Chemistry, Physical and theoretical Nanochemistry Inorganic Chemistry Theoretical and Computational Chemistry |
| ISBN |
9783319078458
3319078453 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Structural and Bonding Issues in Clusters and Nano-clusters -- Gold nano-alloys -- Model catalysts based on Au clusters and nano particles -- Gas phase formation, structure and reactivity of gold cluster ions. |
| Record Nr. | UNINA-9910298645603321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Nitrosyl Complexes in Inorganic Chemistry, Biochemistry and Medicine I / / edited by D. Michael P. Mingos
| Nitrosyl Complexes in Inorganic Chemistry, Biochemistry and Medicine I / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (IX, 232 p.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Organometallic chemistry Catalysis Inorganic Chemistry Organometallic Chemistry |
| ISBN | 3-642-41187-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Historical perspective -- Synthesis of nitrosyl complexes -- Coordination chemistry of nitrosyls and its biochemical implications -- Spectroscopic characterisation of nitrosyl complexes -- Theoretical studies on nitrosyl complexes -- Medical Applications of Nitrosyl Complexes -- Photochemistry and reactivities of nitrosyl complexes. |
| Record Nr. | UNINA-9910298657803321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Nitrosyl Complexes in Inorganic Chemistry, Biochemistry and Medicine II / / edited by D. Michael P. Mingos
| Nitrosyl Complexes in Inorganic Chemistry, Biochemistry and Medicine II / / edited by D. Michael P. Mingos |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (IX, 260 p. 199 illus., 59 illus. in color.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Biochemistry Medicine Inorganic Chemistry Biochemistry, general Biomedicine, general |
| ISBN | 3-642-41160-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Ambivalent and ambiphilic Lewis acids/bases and isolobal analogies for NO -- Synthesis of nitrosyl complexes -- Photochemistry and reactivities of nitrosyl complexes -- Copper-Nitrosyl Species as Intermediates in Biological Denitrification: Biochemistry and Synthetic Models -- Structure and Bonding in Heme-Nitrosyl Complexes and Implications for Biology -- Medical Applications of Nitrosyl Complexes. |
| Record Nr. | UNINA-9910298658803321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
