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