Literature DB >> 24290357

Can the electronegativity equalization method predict spectroscopic properties?

T Verstraelen1, P Bultinck2.   

Abstract

The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of interest to know whether the method, through the inclusion of the molecular geometry in the Taylor expansion of the energy, would also allow sufficiently accurate predictions of spectroscopic data. In this work, relevant quantities for IR spectroscopy are considered, namely the dipole derivatives and the Cartesian Hessian. Despite careful calibration of parameters for this specific task, it is shown that the current models yield insufficiently accurate results.
Copyright © 2013 Elsevier B.V. All rights reserved.

Entities:  

Keywords:  Dipole derivatives; Dipole moment; Electronegativity equalization; Hirshfeld-I; Infrared spectroscopy; Molecular mechanics

Mesh:

Year:  2013        PMID: 24290357     DOI: 10.1016/j.saa.2013.10.124

Source DB:  PubMed          Journal:  Spectrochim Acta A Mol Biomol Spectrosc        ISSN: 1386-1425            Impact factor:   4.098


  2 in total

1.  Electronegativity Equilibration.

Authors:  Francesco Sessa; Martin Rahm
Journal:  J Phys Chem A       Date:  2022-08-08       Impact factor: 2.944

2.  Electrochemical Characterization of Central Action Tricyclic Drugs by Voltammetric Techniques and Density Functional Theory Calculations.

Authors:  Edson Silvio Batista Rodrigues; Isaac Yves Lopes de Macêdo; Larissa Lesley da Silva Lima; Douglas Vieira Thomaz; Carlos Eduardo Peixoto da Cunha; Mayk Teles de Oliveira; Nara Ballaminut; Morgana Fernandes Alecrim; Murilo Ferreira de Carvalho; Bruna Guimarães Isecke; Karla Carneiro de Siqueira Leite; Fabio Bahls Machado; Freddy Fernandes Guimarães; Ricardo Menegatti; Vernon Somerset; Eric de Souza Gil
Journal:  Pharmaceuticals (Basel)       Date:  2019-08-01
  2 in total

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