Literature DB >> 16528769

A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power.

Jordi Poater, Miquel Solà, F Matthias Bickelhaupt.   

Abstract

In this response to the preceding paper by Bader, we show that the core arguments and statements presented in the latter are flawed. We argue that it is insufficient for a model of the chemical bond to be rooted in quantum mechanics. A good model must in addition provide insight and possess predictive power. Our molecular orbital (MO) model of the chemical bond, in particular, the associated energy-decomposition approach satisfies all these conditions. On the other hand, Atoms-in-Molecules (AIM) theory is only rooted in quantum mechanics as far as its mathematical framework is concerned. The physical status of its central concepts is not so clear. In particular, "bond paths" and "bond critical points" are once more confirmed not to be indicators of a stabilizing interaction. Moreover, AIM theory lacks any predictive power. We also address specific questions raised in the preceding paper. Finally, interpreting chemical bonding implies choosing a perspective on this phenomenon. That there are many perspectives is a matter of fact and this is in no way unphysical. What is unscientific is to claim uniqueness and truth for one of these choices, namely AIM, and to dismiss on this ground all other approaches.

Year:  2006        PMID: 16528769     DOI: 10.1002/chem.200600057

Source DB:  PubMed          Journal:  Chemistry        ISSN: 0947-6539            Impact factor:   5.236


  12 in total

1.  Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations.

Authors:  Maximiliano A Iramain; Silvia Antonia Brandán
Journal:  J Mol Model       Date:  2019-11-15       Impact factor: 1.810

2.  Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

Authors:  Hasan Karabıyık; Resul Sevinçek; Hande Petek; Muhittin Aygün
Journal:  J Mol Model       Date:  2010-09-05       Impact factor: 1.810

3.  Determining Repulsion in Cyclophane Cages.

Authors:  Mirosław Jabłoński
Journal:  Molecules       Date:  2022-06-21       Impact factor: 4.927

4.  Modulating the strength of tetrel bonding through beryllium bonding.

Authors:  Mingxiu Liu; Li Yang; Qingzhong Li; Wenzuo Li; Jianbo Cheng; Bo Xiao; Xuefang Yu
Journal:  J Mol Model       Date:  2016-07-27       Impact factor: 1.810

5.  Conformational and NMR study of some furan derivatives by DFT methods.

Authors:  David Santos-Carballal; Reynier Suardíaz; Rachel Crespo-Otero; Leandro González; Carlos S Pérez
Journal:  J Mol Model       Date:  2013-08-22       Impact factor: 1.810

6.  The activation strain model and molecular orbital theory.

Authors:  Lando P Wolters; F Matthias Bickelhaupt
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2015-05-18

7.  Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons.

Authors:  Jordi Poater; Miquel Duran; Miquel Solà
Journal:  Front Chem       Date:  2018-11-20       Impact factor: 5.221

8.  Steric and Electronic Effects in Gold N-Heterocyclic Carbene Complexes Revealed by Computational Analysis.

Authors:  Sunel de Kock; Jan Dillen; Catharine Esterhuysen
Journal:  ChemistryOpen       Date:  2019-04-23       Impact factor: 2.911

Review 9.  Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy.

Authors:  Milind M Deshmukh; Shridhar R Gadre
Journal:  Molecules       Date:  2021-05-14       Impact factor: 4.411

10.  Tetrel Bonds with π-Electrons Acting as Lewis Bases-Theoretical Results and Experimental Evidences.

Authors:  Sławomir J Grabowski
Journal:  Molecules       Date:  2018-05-15       Impact factor: 4.411

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