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Chemical reactivity. Vol. 1, Theories and principles /

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.

Bibliographic Details
Corporate Author: ScienceDirect (Online service)
Other Authors: Kaya, Savas (Editor), Szentpály, László von (Editor), Serdaroğlu, Goncagül (Editor), Guo, Lei (Editor)
Format: eBook
Language:English
Published: Amsterdam, Netherlands ; Oxford, United Kingdom ; Cambridge MA : Elsevier, [2023]
Subjects:
Reactivity (Chemistry)
Réactivité (Chimie)
Reactivitat (Química)
Electronic books.
Llibres electrònics.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • 3.3.1 The extended Koopmans' theorem
  • 3.3.2 Chemical reactivity
  • 3.4 Ionization potentials
  • 3.5 Electron affinities
  • 3.6 Chemical reactivity
  • 3.6.1 Chemical potentials
  • 3.6.2 Chemical hardnesses
  • 3.6.3 Electrophilicity indices
  • References
  • 4 New developments in the Interacting Quantum Atoms (IQA) approach
  • 4.1 Summary
  • 4.2 Energetic decomposition analysis in chemistry
  • 4.3 The Interacting Quantum Atoms (IQA) approach
  • 4.3.1 Preliminaries
  • 4.3.2 The basic equations of the IQA method
  • 4.3.3 Some important remarks
  • 4.3.4 Atomic self-energy and deformation energy
  • 4.3.5 Grouping atoms: the interacting quantum fragments (IQF) method
  • 4.4 Supported reduced density matrices in IQA
  • 4.4.1 Single- and multideterminant densities
  • 4.4.2 Coupled cluster (CC) densities
  • 4.4.3 Møller-Plesset (MP) densities
  • 4.4.4 Kohn-Sham DFT densities
  • 4.5 Chemical insights from the IQA description
  • 4.6 Reactivity under the magnifying glass of IQA
  • Acknowledgments
  • References
  • 5 Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT
  • 5.1 Introduction to Ruedenberg's bond theory
  • 5.2 Conceptual Ruedenberg theory and conceptual DFT
  • 5.2.1 Valence-state-atoms-in-molecules and conceptual Ruedenberg theory (CRT)
  • 5.2.2 Mulliken's VS electronegativity versus ground-state electronegativity
  • 5.2.3 The valence-pair-affinity as the pair-electronegativity of CRT
  • 5.2.4 Conceptual density functional theory (CDFT)
  • 5.2.5 A step beyond CDFT: solving challenges to CDFT by CRT
  • 5.2.6 Valence-pair-equilibration (VPEq) in bonds
  • 5.2.7 VPEq qualifies as a self-consistent charge (SCC) model
  • 5.3 Universal potential energy curve based on CRT
  • 5.3.1 Towards the "Holy Grail of spectroscopy"
  • 5.3.2 Valence-state potential energy curve.
  • 5.3.2.1 Asymptotic VS reference energy and bond energy DVS(X2) for dimers
  • 5.3.2.2 Generating the universal VS potential energy curve
  • 5.3.2.3 Results with discussion of transferable bond energies
  • 5.4 Summary and outlook
  • Acknowledgments
  • Appendix 5.A Alphabetic glossary of abbreviations and symbols
  • References
  • 6 Electron-density-based analysis and electron density functional theory (DFT) methods
  • 6.1 Introduction
  • 6.2 Density-based analysis
  • 6.3 Density functional theory (DFT) and TD-DFT method
  • 6.3.1 Marcus theory
  • 6.3.2 The hard and soft acid and bases (HSAB) principle and maximum hardness principle (MHP)
  • 6.4 Applications
  • 6.4.1 Ambident reactivity [47]
  • 6.4.2 The Zn-C bond in triplet ZnCH2 and HZnCH
  • multiple bonds or single bond? [53]
  • 6.4.3 How do DFT methods take into account of correlation effects and dispersion energy? [57]
  • 6.4.3.1 The isomerization energy for n-octane and 2,2,3,3-tetramethylbutane
  • 6.4.4 Electronically excited states studies with TD-DFT methods [59]
  • 6.4.4.1 Excitation energies-implications of HOMO and LUMO
  • 6.4.4.2 Delocalization index analyses for the excited states
  • 6.5 Conclusions
  • Acknowledgment
  • References
  • 7 Information-theoretic concepts in theory of electronic structure and chemical reactivity
  • 7.1 Introduction
  • 7.2 Orbital information networks
  • 7.3 Local communications in bond system and electron correlation
  • 7.4 Multisite communications
  • 7.5 Communications in interacting subsystems
  • 7.6 External propagations in reaction complexes
  • 7.7 Probability and current/velocity distributions
  • 7.8 Continuity of wavefunction components
  • 7.9 Probability acceleration, current source, and resultant information
  • 7.10 Entangled and disentangled states of reactants
  • 7.11 Information descriptors of chemical reactivity.