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

JM Hermida-Ramon, Gunnar Karlström, Roland Lindh

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

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.
Originalspråkengelska
Sidor (från-till)7115-7120
TidskriftThe Journal of Physical Chemistry Part B
Volym106
Nummer28
DOI
StatusPublished - 2002

Bibliografisk information

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)

Ämnesklassifikation (UKÄ)

  • Teoretisk kemi

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