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Chemical Reactivity

Volume 1: Theories and Principles
TaschenbuchKartoniert, Paperback
606 Seiten
Englisch
Elsevier Health Scienceserschienen am18.05.2023
The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis.mehr
Verfügbare Formate
TaschenbuchKartoniert, Paperback
EUR193,50
E-BookEPUBDRM AdobeE-Book
EUR175,00

Produkt

KlappentextThe growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis.
Details
ISBN/GTIN978-0-323-90257-1
ProduktartTaschenbuch
EinbandartKartoniert, Paperback
FormatTrade Paperback (USA)
Erscheinungsjahr2023
Erscheinungsdatum18.05.2023
Seiten606 Seiten
SpracheEnglisch
MasseBreite 152 mm, Höhe 228 mm, Dicke 30 mm
Gewicht998 g
Artikel-Nr.57901108

Inhalt/Kritik

Inhaltsverzeichnis
1. The importance of correlation in the molecular orbital picture 2. Dyson orbitals and chemical bonding 3. Coupled-cluster theory and chemical reactivity 4. New developments in the Interacting Quantum Atoms (IQA) approach 5. Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT 6. Electron-density-based analysis and electron density functional theory (DFT) methods 7. Information-theoretic concepts in theory of electronic structure and chemical reactivity 8. Excited-state density functional theory 9. Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path 10. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach 11. The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories 12. Main concepts and applications of DFTB approach 13. Chemical reactivity insights from the use of constrained methods 14. On the analysis of the Fukui function 15. Analytic calculation of Fukui functions and related reactivity descriptors 16. New insights from a bonding evolution theory based on the topological analysis of the electron localization function 17. Experimental quantum chemistry and chemical reactivity 18. Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel´s incompleteness theoremsmehr