Challenges and Advances in Computational Chemistry and Physics. Vol.22 : Applications of topological methods in molecular chemistry / Remi Chauvin

Public ISBD Titre de série : Challenges and Advances in Computational Chemistry and Physics Titre : Vol.22 : Applications of topological methods in molecular chemistry Type de document : texte imprimé Auteurs : Remi Chauvin, Éditeur scientifique ; Christine Lepetit, Éditeur scientifique ; Bernard Silvi, Éditeur scientifique ; Esmail Alikhani, Éditeur scientifique Editeur : Cham, Heidelberg : Springer Année de publication : 2016 Collection : Challenges and Advances in Computational Chemistry and Physics num. 22 Importance : ix, 586 p. ISBN/ISSN/EAN : 978-3-319-29020-1 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  HU?CKEL MOLECULAR ORBITALS Index. décimale : B-H Note de contenu : "* Topological approaches of the bonding in conceptual chemistry Part I Topological methods: Definition, state of the art and prospects * On quantum chemical topology ; * Localization-delocalization matrices and electron density-weighted adjacency/connectivity matrices: A bridge between the quantum theory of atoms in molecules and chemical graph theory ; * Extending the topological analysis and seeking the real-space subsystems in non-coulombic systems with homogeneous potential energy functions ; * Exploring chemistry through the source function for the electron and the electron spin densities ; * Emergent scalar and vector fields in quantum chemical topology ; * Topology of quantum mechanical current density vector fields induced in a molecule by static magnetic perturbations ; * Topological analysis of the Fukui function ; * Topological tools for the study of families of reaction mechanisms: The fundamental groups of potential surfaces in the universal molecule context ; * Quantum chemical topology approach for dissecting chemical structure and reactivity. Part II Topological methods for the characterization of ?-electron delocalization and aromaticity * Paradise Lost- ?-electron conjugation in homologs and derivatives of perylene ; * Rules of aromaticity ; * Localized structures at the Hückel level, a Hückel-derived valence bond method ; * Magnetic properties of conjugated hydrocarbons from topological Hamiltonians. Part III Topological methods for the characterization of weak bonding interactions * What can be learnt from a location of bond paths and from electron density distribution ; * Following halogen bonds formation with Bader’s atoms-in-molecules theory ; * Charge transfer in beryllium bonds and cooperativity of beryllium and halogen bonds. A new perspective ; * A complete NCI perspective: From new bonds to reactivity ; * Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of Electron Localisation Function (ELF) ; * Quantum chemical topology in the field of quasirelativistic quantum calculations." Cote : B-H076 (SdS) Num_Inv : 3460 Challenges and Advances in Computational Chemistry and Physics. Vol.22 : Applications of topological methods in molecular chemistry [texte imprimé] / Remi Chauvin, Éditeur scientifique ; Christine Lepetit, Éditeur scientifique ; Bernard Silvi, Éditeur scientifique ; Esmail Alikhani, Éditeur scientifique . - Cham, Heidelberg : Springer, 2016 . - ix, 586 p.. - (Challenges and Advances in Computational Chemistry and Physics; 22) . ISBN : 978-3-319-29020-1 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  HU?CKEL MOLECULAR ORBITALS Index. décimale : B-H Note de contenu : "* Topological approaches of the bonding in conceptual chemistry Part I Topological methods: Definition, state of the art and prospects * On quantum chemical topology ; * Localization-delocalization matrices and electron density-weighted adjacency/connectivity matrices: A bridge between the quantum theory of atoms in molecules and chemical graph theory ; * Extending the topological analysis and seeking the real-space subsystems in non-coulombic systems with homogeneous potential energy functions ; * Exploring chemistry through the source function for the electron and the electron spin densities ; * Emergent scalar and vector fields in quantum chemical topology ; * Topology of quantum mechanical current density vector fields induced in a molecule by static magnetic perturbations ; * Topological analysis of the Fukui function ; * Topological tools for the study of families of reaction mechanisms: The fundamental groups of potential surfaces in the universal molecule context ; * Quantum chemical topology approach for dissecting chemical structure and reactivity. Part II Topological methods for the characterization of ?-electron delocalization and aromaticity * Paradise Lost- ?-electron conjugation in homologs and derivatives of perylene ; * Rules of aromaticity ; * Localized structures at the Hückel level, a Hückel-derived valence bond method ; * Magnetic properties of conjugated hydrocarbons from topological Hamiltonians. Part III Topological methods for the characterization of weak bonding interactions * What can be learnt from a location of bond paths and from electron density distribution ; * Following halogen bonds formation with Bader’s atoms-in-molecules theory ; * Charge transfer in beryllium bonds and cooperativity of beryllium and halogen bonds. A new perspective ; * A complete NCI perspective: From new bonds to reactivity ; * Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of Electron Localisation Function (ELF) ; * Quantum chemical topology in the field of quasirelativistic quantum calculations." Cote : B-H076 (SdS) Num_Inv : 3460

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3460	B-H076	Texte imprimé	Bibliothèque	Livre	Disponible

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