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

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.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Minisini B,Chavand S,Barthelery R,Tsobnang F

doi

10.1007/s00894-009-0620-0

subject

Has Abstract

pub_date

2010-06-01 00:00:00

pages

1085-92

issue

6

eissn

1610-2940

issn

0948-5023

journal_volume

16

pub_type

杂志文章

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