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Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles

Hermida-Ramon, JM ; Karlström, Gunnar LU and Lindh, Roland LU (2002) In The Journal of Physical Chemistry Part B 106(28). p.7115-7120
Abstract
A series of ab initio calculations employing a modified Langevin dipoles method to model neutral, cationic, and anionic cis-urocanic acid in human skin is presented. A comparison between the stability of the conformers in gas phase and in a condensed phase is performed. In particular, the energy barrier and transition state of the isomerization reaction of the anionic forms of cis-urocanic acid have been characterized. The modifications of the Langevin dipoles method, a procedure to obtain the required model parameters, and model verifications are presented. The latter include computing the water solvation energy and the free energy of the water dissociation.
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; and
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publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
106
issue
28
pages
7115 - 7120
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000176849000020
ISSN
1520-5207
DOI
10.1021/jp025893r
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
b8028a4d-79aa-48ed-a957-43ba623c465d (old id 333255)
date added to LUP
2016-04-01 16:16:14
date last changed
2020-12-26 04:18:56
@article{b8028a4d-79aa-48ed-a957-43ba623c465d,
  abstract     = {A series of ab initio calculations employing a modified Langevin dipoles method to model neutral, cationic, and anionic cis-urocanic acid in human skin is presented. A comparison between the stability of the conformers in gas phase and in a condensed phase is performed. In particular, the energy barrier and transition state of the isomerization reaction of the anionic forms of cis-urocanic acid have been characterized. The modifications of the Langevin dipoles method, a procedure to obtain the required model parameters, and model verifications are presented. The latter include computing the water solvation energy and the free energy of the water dissociation.},
  author       = {Hermida-Ramon, JM and Karlström, Gunnar and Lindh, Roland},
  issn         = {1520-5207},
  language     = {eng},
  number       = {28},
  pages        = {7115--7120},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles},
  url          = {http://dx.doi.org/10.1021/jp025893r},
  doi          = {10.1021/jp025893r},
  volume       = {106},
  year         = {2002},
}