Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation.

Journal of Molecular Modeling
Benoît MinisiniFrançois Tsobnang

Abstract

In this work we report the atomic partial charges evaluated on dodecyltrimethylammonium ion. The values obtained from 17 quantum methods [CHELP, CHELPG, MK, NPA at (HF, LDA, PBE, B3LYP)//6-31G++(d,p) level and APT at B3LYP//6-31G++(d,p)] on the molecule optimised at B3LYP/6-31G++(d,p) level were compared to two semiempirical methods (Gasteiger and Qeq) and the commercial force field PCFF. All methods based on quantum calculation gave a positive charge delocalised on at least the first four alkyl groups of the tail. However, those deriving partial charges from the electrostatic potential gave an unrealistic set of alternative positive and negative alkyl group charges along the tail. In comparison, the NPA and APT methods lead to a steady decrease in the partial charges from the third alkyl group, and agreed closely with the representation of the electrostatic potential mapped onto the 0.002 au isodensity surface. The choice of the exchange correlation treatment does not drastically influence the atomic partial charges.

References

Nov 1, 1973·Proceedings of the National Academy of Sciences of the United States of America·S MaayaniM Sokolovsky
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 17, 2003·Journal of Molecular Modeling·Pavla CapkováZdenek Weiss
May 18, 2004·Journal of Colloid and Interface Science·Krister Holmberg
Jun 1, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Kunal ShahSusan Sinnott
Jul 19, 2005·Journal of Colloid and Interface Science·D R PaulG Q Lu
Apr 14, 2006·The Journal of Physical Chemistry. B·Seung Soon Jang, William A Goddard
Jun 21, 2006·The Journal of Chemical Physics·Hendrik HeinzB L Farmer
Jul 21, 2006·The Journal of Physical Chemistry. B·Fabrice GardebienRoberto Lazzaroni
Jul 21, 2006·The Journal of Physical Chemistry. B·Hongping HeJean-François Gerard
May 15, 2007·Journal of Colloid and Interface Science·Grazyna Simha MartynkováVlastimil Matejka

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Citations

Jun 17, 2021·Journal of Molecular Modeling·Maksym Fizer, Oksana Fizer
May 8, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Lidia Ferrer-TasiesJaume Veciana

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