Literature DB >> 19722600

Bond paths are not chemical bonds.

Richard F W Bader1.   

Abstract

This account takes to task papers that criticize the definition of a bond path as a criterion for the bonding between the atoms it links by mistakenly identifying it with a chemical bond. It is argued that the notion of a chemical bond is too restrictive to account for the physics underlying the broad spectrum of interactions between atoms and molecules that determine the properties of matter. A bond path on the other hand, as well as being accessible to experimental verification and subject to the theorems of quantum mechanics, is applicable to any and all of the interactions that account for the properties of matter. It is shown that one may define a bond path operator as a Dirac observable, making the bond path the measurable expectation value of a quantum mechanical operator. Particular attention is given to van der Waals interactions that traditionally are assumed to represent attractive interactions that are distinct from chemical bonding. They are assumed by some to act in concert with Pauli repulsions to account for the existence of condensed states of molecules. It is such dichotomies of interpretation that are resolved by the experimental detection of bond paths and the delineation of their properties in molecular crystals. Specific criticisms of the stabilization afforded by the presence of bond paths derived from spectroscopic measurements performed on dideuteriophenanthrene are shown to be physically unsound. The concept of a bond path as a "bridge of density" linking bonded atoms was introduced by London in 1928 following the definition of the electron density by Schrödinger in 1926. These papers marked the beginning of the theory of atoms in molecules linked by bond paths.

Entities:  

Year:  2009        PMID: 19722600     DOI: 10.1021/jp906341r

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  37 in total

1.  A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN.

Authors:  Boaz G Oliveira; Tamires F Costa; Regiane C M U Araújo
Journal:  J Mol Model       Date:  2013-05-31       Impact factor: 1.810

2.  On bond-critical points in QTAIM and weak interactions.

Authors:  Christian R Wick; Timothy Clark
Journal:  J Mol Model       Date:  2018-05-31       Impact factor: 1.810

3.  Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.

Authors:  Sérgio E Galembeck; F Matthias Bickelhaupt; Célia Fonseca Guerra; Eduardo Galembeck
Journal:  J Mol Model       Date:  2014-06-26       Impact factor: 1.810

4.  New structures of hydronium cation clusters.

Authors:  Sonjae Wallace; Lulu Huang; Chérif F Matta; Lou Massa; Ivan Bernal
Journal:  C R Chim       Date:  2012-07-06       Impact factor: 3.117

5.  Hydrogen bonds determine the structures of the ternary heterocyclic complexes C₂H₄O···2HF, C₂H₅N···2HF and C₂H₄S···2HF: density functional theory and topological calculations.

Authors:  Boaz G Oliveira; Regiane C M U Araújo; Antônio B Carvalho; Mozart N Ramos
Journal:  J Mol Model       Date:  2011-02-08       Impact factor: 1.810

6.  Dihydrogen contacts in alkanes are subtle but not faint.

Authors:  Jorge Echeverría; Gabriel Aullón; David Danovich; Sason Shaik; Santiago Alvarez
Journal:  Nat Chem       Date:  2011-03-06       Impact factor: 24.427

7.  Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species.

Authors:  Caio L Firme; Tamires F da Costa; Eduardo T da Penha; Pierre M Esteves
Journal:  J Mol Model       Date:  2013-02-28       Impact factor: 1.810

8.  Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory.

Authors:  Dhurairajan Senthilnathan; Rajadurai Vijay Solomon; Shanmugam Kiruthika; Ponnambalam Venuvanalingam; Mahesh Sundararajan
Journal:  J Biol Inorg Chem       Date:  2018-03-03       Impact factor: 3.358

9.  Focal Point Evaluation of Energies for Tautomers and Isomers for 3-Hydroxy-2-Butenamide: Evaluation of Competing Internal Hydrogen Bonds of Types -OH…O=, -OH…N, -NH…O=, and CH…X (X=O and N).

Authors:  Zikri Altun; Erdi Ata Bleda; Carl Trindle
Journal:  Molecules       Date:  2021-04-30       Impact factor: 4.411

10.  An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives.

Authors:  Muhammad Khalid; Rifat Jawaria; Muhammad Usman Khan; Ataualpa Albert Carmo Braga; Zahid Shafiq; Muhammad Imran; Hafiz Muhammad Ahmad Zafar; Ahmad Irfan
Journal:  ACS Omega       Date:  2021-06-11
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