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Titre du document / Document title

Molecular volume calculation using AM1 semi-empirical method toward diffusion coefficients and electrophoretic mobility estimates in aqueous solution

Auteur(s) / Author(s)

LA-SCALEA Mauro A. ; SOUZA MENEZES Carla M. ; FERREIRA Elizabeth I. ;

Résumé / Abstract

Diffusion coefficients and electrophoretic mobility are two important physicochemical parameters used in mass transport phenomenon studies. The volume of the solute is required to determine or estimate these parameters. Classical methods, such as the LeBas method are commonly used. However, although valid, this method may represent a boring and time-consuming task, depending on the nature and number of compounds to be calculated. In this study, the volumes of a series of neutral and charged substances of the main functional groups present in organic molecules, amino acids, drugs and diverse compounds, such as cytosine and glucose, were calculated according to the LeBas method (VM) and the AM1 semi-empirical method, VW(AM1). The latter showed to be statistically coincident with the former. Employed as a pure value or corrected by the LeBas molar volume, the AMI molecular volume was also demonstrated to estimate the diffusion coefficients in infinite aqueous dilution within an acceptable average error, according to the Othmer-Thakar, Wilke-Chang and Hayduk-Laudie methods, as well as the electrophoretic mobility of charged substances, such as carboxylates and protonated amines. According to these results, the AMI method was seen to be statistically valid to calculate molecular volume. Many advantages in the construction of most diverse structures were noted, as well as a reduction in time and an increase in the quality of the information, when run on molecular modeling software.

Revue / Journal Title

Journal of molecular structure. Theochem    ISSN  0166-1280   CODEN JMOSB4 

Source / Source

2005, vol. 730, no1-3, pp. 111-120 [10 page(s) (article)]

Langue / Language

Anglais

Editeur / Publisher

Elsevier, Amsterdam, PAYS-BAS  (1981-2010) (Revue)

Mots-clés d'auteur / Author Keywords

Molecular volume

;

Diffusion coefficients

;

Electrophoretic mobility

;

AMI semi-empirical method

;

LeBas molar volume

;

Localisation / Location

INIST-CNRS, Cote INIST : 5887 A, 35400013178976.0130

Nº notice refdoc (ud4) : 17122566



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