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Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor
| Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor |
| Autore | Martín-Fernández Carlos |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (446 pages) |
| Disciplina | 542.85 |
| Altri autori (Persone) | MacgregorStuart A |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry - Data processing
Quantum chemistry Coordination compounds Organometallic chemistry Chemistry, Inorganic Bioinorganic chemistry Computational Chemistry Quantum Chemistry Coordination Chemistry Organometallic Chemistry Main-Group Chemistry Bioinorganic Chemistry |
| ISBN | 9783032015433 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Interpreting Non Covalent Bonds with the Block Localized Wave Function (BLW) Method -- Local Energy Decomposition of Coupled Cluster Energies Principles and Applications -- Electron Density based Energy Decomposition Analysis from QM to QM/MM calculations -- GKS EDA method for intermolecular interactions in complex systems -- SAPT and many body dispersion: Intermolecular interactions at cubic scaling cost -- Survey of contemporary applications of Quantum Chemical Topology -- The Interpenetration Index and its applications in chemistry -- Exhibiting noncovalent interactions in dynamic environments using aIGM method. |
| Record Nr. | UNINA-9911035051403321 |
Martín-Fernández Carlos
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computational Modelling of Molecular Nanomagnets / / edited by Gopalan Rajaraman
| Computational Modelling of Molecular Nanomagnets / / edited by Gopalan Rajaraman |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (507 pages) |
| Disciplina | 546.2242 |
| Altri autori (Persone) | RajaramanGopalan |
| Collana | Challenges and Advances in Computational Chemistry and Physics |
| Soggetto topico |
Coordination compounds
Magnetic materials Chemistry - Data processing Quantum theory Computer simulation Coordination Chemistry Magnetic Materials Computational Chemistry Quantum Simulations |
| ISBN | 3-031-31038-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Ab initio investigation of anisotropic magnetism and magnetization blocking in metal complexes -- Analytical derivations for the description of magnetic anisotropy in transition metal complexes -- Calculations of Magnetic Exchange in Multinuclear Compounds -- Exact diagonalization techniques for quantum spin systems -- Modeling magnetic properties of actinide complexes -- Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights -- Ab initio Modelling of Lanthanide Based Molecular Magnets: Where to from Here? -- Molecular Magnets on Surfaces: in silico recipes for a successful marriage -- Theoretical Approaches for Electron Transport through Magnetic Molecules. |
| Record Nr. | UNINA-9910736988503321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Coordination Chemistry : Basics and Current Trends / / Birgit Weber
| Coordination Chemistry : Basics and Current Trends / / Birgit Weber |
| Autore | Weber Birgit |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Berlin, Germany : , : Spektrum Springer, Springer-Verlag GmbH, DE, , [2021] |
| Descrizione fisica | 1 online resource (273 pages) |
| Disciplina | 541.2242 |
| Soggetto topico | Coordination compounds |
| ISBN |
9783662664414
9783662664407 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1 What are complexes? -- 2 Structure and nomenclature -- 3 What are organometallic compounds? -- 4 Binding models -- 5 Colouring of coordination compounds -- 6 Stability of coordination compounds -- 7 Redox reactions in coordination compounds -- 8 Supramolecular coordination chemistry -- 9 Metal-metal bonding -- 10 Magnetism -- 11 Luminescence in complexes -- 12 Bioinorganic chemistry -- 13 Catalysis. |
| Record Nr. | UNINA-9910683352203321 |
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Weber Birgit
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| Berlin, Germany : , : Spektrum Springer, Springer-Verlag GmbH, DE, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Coordination chemistry reviews [[e-journal]]
| Coordination chemistry reviews [[e-journal]] |
| Pubbl/distr/stampa | [Amsterdam], : Elsevier Science BV |
| Soggetto topico |
Coordination compounds
Complex compounds |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1873-3840 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996214210403316 |
| [Amsterdam], : Elsevier Science BV | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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Coordination chemistry reviews
| Coordination chemistry reviews |
| Pubbl/distr/stampa | [Amsterdam], : Elsevier Science BV |
| Soggetto topico |
Coordination compounds
Complex compounds Coordination compounds - Periodicals Complex compounds - Periodicals Composés de coordination - Périodiques Composés complexes - Périodiques Composés de coordination Composés complexes |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1873-3840 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910333116903321 |
| [Amsterdam], : Elsevier Science BV | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Coordination compounds of porphyrins and phthalocyanine / B. D. Berezin ; translated by V. G. Vopian
| Coordination compounds of porphyrins and phthalocyanine / B. D. Berezin ; translated by V. G. Vopian |
| Autore | Berezin, Boris Dmitrievic |
| Pubbl/distr/stampa | Chichester [Eng.] ; New York : Wiley, c1981 |
| Descrizione fisica | xiii, 286 p. : ill. ; 24 cm |
| Disciplina | 547.593 |
| Soggetto topico |
Coordination compounds
Porphyrins Phthalocyanines |
| ISBN | 0471278572 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991003946619707536 |
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Berezin, Boris Dmitrievic
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| Chichester [Eng.] ; New York : Wiley, c1981 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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Coordination polymers : design, analysis and application / / Stuart R. Batten, Suzanne M. Neville and David R. Turner
| Coordination polymers : design, analysis and application / / Stuart R. Batten, Suzanne M. Neville and David R. Turner |
| Autore | Batten Stuart R |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Cambridge, UK, : Royal Society of Chemistry, c2009 |
| Descrizione fisica | 1 online resource (439 p.) |
| Disciplina | 547.7 |
| Altri autori (Persone) |
NevilleSuzanne M
TurnerDavid R |
| Soggetto topico |
Coordination compounds
Polymerization Polymers |
| ISBN |
9781847558862
1847558860 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 9780854048373_publicity; i_iv; v_viii; ix_xiv; 001_018; 019_058; 059_095; 096_143; 144_190; 191_237; 238_256; 257_272; 273_312; 313_344; 345_374; 375_395; 396_415; 416_424 |
| Record Nr. | UNINA-9911006782003321 |
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Batten Stuart R
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| Cambridge, UK, : Royal Society of Chemistry, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Design and construction of coordination polymers [[electronic resource] /] / edited by Mao-Chun Hong, Ling Chen
| Design and construction of coordination polymers [[electronic resource] /] / edited by Mao-Chun Hong, Ling Chen |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, c2009 |
| Descrizione fisica | 1 online resource (428 p.) |
| Disciplina | 547.7 |
| Altri autori (Persone) |
HongMao-Chun
ChenLing <1971-> |
| Soggetto topico |
Polymerization
Coordination compounds |
| ISBN |
0-470-46732-0
9786612188312 1-282-18831-3 0-470-46733-9 |
| Classificazione |
VE 7800
VH 9500 VH 9700 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DESIGN AND CONSTRUCTION OF COORDINATION POLYMERS; CONTENTS; Contributors; Preface; 1 Coordinative Flexibility of Monovalent Silver in [Ag(I) L1]L2 Complexes; 1.1 Introduction; 1.2 Ligands L1 with 1,2 N-Donor Functions; 1.3 Ligands L1 with 1,3 N-Donor Functions; 1.4 Ligands L1 with 1,4 N-Donor Functions; 1.5 Conclusions; References; 2 Indium(III)-Organic Coordination Polymers with Versatile Topological Structures Based on Multicarboxylate Ligands; 2.1 Introduction; 2.2 Architectures Constructed by In(III) and Benzenedicarboxylates
2.3 Architectures Constructed by In(III) and Benzenetricarboxylates2.4 Architectures Constructed by In(III) and Other Benzenemulticarboxylates; 2.5 Luminescence, Ion Exchange, and Hydrogen Storage; 2.6 Conclusions; References; 3 Crystal Engineering of Coordination Polymers via Solvothermal In Situ Metal-Ligand Reactions; 3.1 Introduction; 3.2 Metal-Redox Reaction; 3.3 Conversion of Carboxylic Acid; 3.4 Carbon-Carbon Bond Formation; 3.5 Heterocycle Formation from Small Molecules; 3.6 Transformation of Sulfur-Containing Ligands; 3.7 Conclusions; References 4 Construction of Some Organic-Inorganic Hybrid Complexes Based on Polyoxometalates4.1 Introduction; 4.2 Complexes Built Up by POMs with 1,2,4-Triazolate and Its Derivatives; 4.3 Complexes Built Up by Molybdenum Oxide Chains with Pyridine Derivatives; 4.4 Conclusions; References; 5 Silver(I) Coordination Polymers; 5.1 Introduction; 5.2 Coordination Geometries of Ag(+) Ions; 5.3 Ligands in Silver(I) Coordination Polymers; 5.4 Supramolecular Interactions and Counter Anions in Silver(I) Coordination Polymers 5.5 One- to Three-Dimensional Coordination Polymers Based on Silver-Ligand Coordination Bonds5.6 Intertwining or Interpenetrating of Silver(I) Coordination Polymers; 5.7 Properties of Silver(I) Coordination Polymers; References; 6 Tuning Structures and Properties of Coordination Polymers by the Noncoordinating Backbone of Bridging Ligands; 6.1 Introduction; 6.2 Ligand Design for Coordination Polymers; 6.3 Role of Noncoordinating Backbones of Bridging Ligands; 6.4 Conclusions; References; 7 Ferroelectric Metal-Organic Coordination Compounds; 7.1 Introduction 7.2 Homochiral Discrete or Zero-Dimensional MOCCs7.3 Acentric MOCPs Produced by Supramolecular Crystal Engineering; 7.4 Homochiral MOCPs Constructed with Optical Organic Ligands; 7.5 Conclusions; References; 8 Constructing Magnetic Molecular Solids by Employing Three-Atom Ligands as Bridges; 8.1 Introduction; 8.2 Coordination Characteristics of Three-Atom Bridges and Their Role in Mediating Magnetic Interaction; 8.3 Co-Ligands, Templating Cations, and Other Short Bridges; 8.4 Magnetic Molecular Solids Based on Three-Atom Bridges; 8.5 Conclusions; References 9 Structures and Properties of Heavy Main-Group Iodometalates |
| Record Nr. | UNINA-9910138894203321 |
| Hoboken, NJ, : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Design and construction of coordination polymers / / edited by Mao-Chun Hong, Ling Chen
| Design and construction of coordination polymers / / edited by Mao-Chun Hong, Ling Chen |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, c2009 |
| Descrizione fisica | 1 online resource (428 p.) |
| Disciplina | 547.7 |
| Altri autori (Persone) |
HongMao-Chun
ChenLing <1971-> |
| Soggetto topico |
Polymerization
Coordination compounds |
| ISBN |
9786612188312
9780470467329 0470467320 9781282188310 1282188313 9780470467336 0470467339 |
| Classificazione |
VE 7800
VH 9500 VH 9700 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DESIGN AND CONSTRUCTION OF COORDINATION POLYMERS; CONTENTS; Contributors; Preface; 1 Coordinative Flexibility of Monovalent Silver in [Ag(I) L1]L2 Complexes; 1.1 Introduction; 1.2 Ligands L1 with 1,2 N-Donor Functions; 1.3 Ligands L1 with 1,3 N-Donor Functions; 1.4 Ligands L1 with 1,4 N-Donor Functions; 1.5 Conclusions; References; 2 Indium(III)-Organic Coordination Polymers with Versatile Topological Structures Based on Multicarboxylate Ligands; 2.1 Introduction; 2.2 Architectures Constructed by In(III) and Benzenedicarboxylates
2.3 Architectures Constructed by In(III) and Benzenetricarboxylates2.4 Architectures Constructed by In(III) and Other Benzenemulticarboxylates; 2.5 Luminescence, Ion Exchange, and Hydrogen Storage; 2.6 Conclusions; References; 3 Crystal Engineering of Coordination Polymers via Solvothermal In Situ Metal-Ligand Reactions; 3.1 Introduction; 3.2 Metal-Redox Reaction; 3.3 Conversion of Carboxylic Acid; 3.4 Carbon-Carbon Bond Formation; 3.5 Heterocycle Formation from Small Molecules; 3.6 Transformation of Sulfur-Containing Ligands; 3.7 Conclusions; References 4 Construction of Some Organic-Inorganic Hybrid Complexes Based on Polyoxometalates4.1 Introduction; 4.2 Complexes Built Up by POMs with 1,2,4-Triazolate and Its Derivatives; 4.3 Complexes Built Up by Molybdenum Oxide Chains with Pyridine Derivatives; 4.4 Conclusions; References; 5 Silver(I) Coordination Polymers; 5.1 Introduction; 5.2 Coordination Geometries of Ag(+) Ions; 5.3 Ligands in Silver(I) Coordination Polymers; 5.4 Supramolecular Interactions and Counter Anions in Silver(I) Coordination Polymers 5.5 One- to Three-Dimensional Coordination Polymers Based on Silver-Ligand Coordination Bonds5.6 Intertwining or Interpenetrating of Silver(I) Coordination Polymers; 5.7 Properties of Silver(I) Coordination Polymers; References; 6 Tuning Structures and Properties of Coordination Polymers by the Noncoordinating Backbone of Bridging Ligands; 6.1 Introduction; 6.2 Ligand Design for Coordination Polymers; 6.3 Role of Noncoordinating Backbones of Bridging Ligands; 6.4 Conclusions; References; 7 Ferroelectric Metal-Organic Coordination Compounds; 7.1 Introduction 7.2 Homochiral Discrete or Zero-Dimensional MOCCs7.3 Acentric MOCPs Produced by Supramolecular Crystal Engineering; 7.4 Homochiral MOCPs Constructed with Optical Organic Ligands; 7.5 Conclusions; References; 8 Constructing Magnetic Molecular Solids by Employing Three-Atom Ligands as Bridges; 8.1 Introduction; 8.2 Coordination Characteristics of Three-Atom Bridges and Their Role in Mediating Magnetic Interaction; 8.3 Co-Ligands, Templating Cations, and Other Short Bridges; 8.4 Magnetic Molecular Solids Based on Three-Atom Bridges; 8.5 Conclusions; References 9 Structures and Properties of Heavy Main-Group Iodometalates |
| Record Nr. | UNINA-9910812885103321 |
| Hoboken, NJ, : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Fluxional organometallic and coordination compounds [[electronic resource] /] / edited by Marcel Gielen, Rudolph Willem, Bernd Wrackmeyer
| Fluxional organometallic and coordination compounds [[electronic resource] /] / edited by Marcel Gielen, Rudolph Willem, Bernd Wrackmeyer |
| Pubbl/distr/stampa | Hoboken, NJ, : J. Wiley, c2004 |
| Descrizione fisica | 1 online resource (343 p.) |
| Disciplina | 541/.2242 |
| Altri autori (Persone) |
GielenM <1938-> (Marcel)
WillemR (Rudolf) WrackmeyerBernd <1947-> |
| Collana | Physical organometallic chemistry |
| Soggetto topico |
Coordination compounds
Organometallic chemistry Molecular dynamics Nuclear magnetic resonance spectroscopy |
| ISBN |
1-280-27095-0
9786610270958 0-470-30013-2 0-470-85845-1 0-470-85844-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Fluxional Organometallic and Coordination Compounds; Contents; Contributors; Series Preface; Preface; 1 Polyhedral Dynamics and the Jahn-Teller Effect; 1 Introduction; 2 Polyhedron Topology; 3 Polyhedral Isomerizations: Microscopic Models; 3.1 Diamond-Square-Diamond Processes; 3.2 Gale Diagrams; 3.3 Generation of Metallaborane Structures by Diamond-Square-Diamond Transformations in Deltahedra; 4 Polyhedral Isomerizations: Macroscopic Models; 4.1 Topological Representations of Polyhedral Isomerizations; 4.2 Topological Representations of Jahn-Teller Distortions; 5 Acknowledgement; 6 References
2 NMR Studies of Intramolecular Dynamics in Allylic Type Triorganoboranes1 Introduction; 2 Discovery Activation Parameters of [1,3]-B Shifts; 3 Fluxional Linear Polyunsaturated Allylboranes; 3.1 2,4-Pentadienyl(di-n-propyl)borane; 3.2 2,4,6-Heptatrienyl(di-n-propyl)borane; 4 Dynamic Behavior of Cyclic Allylboranes; 4.1 Dynamic Equilibria Between 2-(Dialkylboryl)methylenecyclobutanes and 1-(Dialkylboryl)cyclobutenes; 4.2 Dynamic Properties of Cyclopentadienyl and Pentamethylcyclopentadienyl Derivatives of Boron; 4.3 Synthesis and Dynamic Properties of 1-Indenyl(diethyl)borane 4.4 Dynamic Behavior of Cycloheptadienyl(di-n-propyl)borane4.5 Synthesis and Dynamic Properties of Cycloheptatrienyl(di-n-propyl)borane. Equilibrium with 7-(Di-n-propylboryl)norcaradiene; 4.6 Three Independent Dynamic Processes in the Irontricarbonyl Complex of Cycloheptatrienyl(di-n-propyl)borane; 4.7 Cyclooctatetraenyl(di-n-propyl)borane; 4.8 Sigmatropic Migrations and Thermal Rearrangements in Cyclononatetraenyl(di-n-propyl)borane. Comparison with the Dynamic Properties of Cyclononatetraenyl(trimethyl)tin; 4.9 Borotropic Migrations in Phenalenyl(di-n-propyl)borane 24 5 Diverse Chemoselectivity of Cyclic Polyunsaturated Organoboranes5.1 Chemical Behavior of Borane 23; 5.2 Diverse Chemoselectivity of 9-Cyclopentyl-9-borabarbaralane 54e; 6 Conclusion; 7 References; 3 Dynamic Behavior of Group 5 and 6 Transition Metal Complexes with NMR; 1 Introduction; 2 Rotational Isomerism in Amido and Ketimido Complexes; 2.1 Rotational Isomerism in Oxofluoramido Complexes of Tungsten(VI); 2.2 Restricted M-NR(2) Rotation in the Dinuclear Complexes with M(2)(6+) Core (M = W, Mo) 2.3 Features of Dynamic Behavior of Amido Cyclopentadienyl Complexes of Group 5 Transition Metals2.4 Internal Hindered Rotation of Ketimido Ligands; 3 Dynamic Behavior of d(0) Transition Metal Complexes with n-Donor Two-Center Ligands; 3.1 Isomerization of Fluorocomplexes of Group 5-6 with O, N-Two-Center Ligands; 3.2 Isomerism of Transition Metal Complexes with N, N-Two-center Ligands; 3.3 Nature of Bonding of n-Donor Two-center Ligands in d(0) Transition Metal Complexes; 3.4 Mechanism of Internal Hindered Rotation of h(2)-Bound Ligands; 4 Conclusion; 5 References 4 Conformational Mobility in Chelated Square-planar Rh, Ir, Pd, and Pt Complexes |
| Record Nr. | UNINA-9910145018103321 |
| Hoboken, NJ, : J. Wiley, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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