Literature DB >> 17311151

An electron number distribution view of chemical bonds in real space.

A Martín Pendás1, E Francisco, M A Blanco.   

Abstract

Several key concepts of chemical bonding theory, such as electron pair sharing, polarity, charge transfer, multiple bonding, etc., are shown to be recovered from the statistical properties of multivariate electron number distribution functions. The latter are constructed from the real-space atomic partition provided by the quantum theory of atoms in molecules. We present the basic formalism and several exemplifying calculations.

Mesh:

Year:  2007        PMID: 17311151     DOI: 10.1039/b616310f

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  4 in total

1.  The influence of correlation on (de)localization indices from a valence bond perspective.

Authors:  Guillaume Acke; Patrick Bultinck
Journal:  J Mol Model       Date:  2018-09-06       Impact factor: 1.810

2.  The role of references and the elusive nature of the chemical bond.

Authors:  Ángel Martín Pendás; Evelio Francisco
Journal:  Nat Commun       Date:  2022-06-09       Impact factor: 17.694

3.  Ab Initio Dot Structures Beyond the Lewis Picture.

Authors:  Michael A Heuer; Leonard Reuter; Arne Lüchow
Journal:  Molecules       Date:  2021-02-09       Impact factor: 4.411

4.  Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning.

Authors:  Evelio Francisco; Aurora Costales; María Menéndez-Herrero; Ángel Martín Pendás
Journal:  J Phys Chem A       Date:  2021-04-28       Impact factor: 2.781

  4 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.