Solvation of cytosine and thymine using a combined Discrete/SCRF model

Authors
Aleman, C
Citation
C. Aleman, Solvation of cytosine and thymine using a combined Discrete/SCRF model, CHEM P LETT, 302(5-6), 1999, pp. 461-470
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
302
Issue
5-6
Year of publication
1999
Pages
461 - 470
Database
ISI
SICI code
0009-2614(19990326)302:5-6<461:SOCATU>2.0.ZU;2-Z
Abstract
The solvation of cytosine and thymine has been investigated using a combine d Discrete/SCRF model. Four cytosine-H2O complexes, one cytosine-5H(2)O com plex and two thymine-H2O complexes were obtained from geometry optimization s at the HF/6-31G(d) level. The PCM self-consistent reaction-field were app lied to such complexes in order to investigate the effects of the explicit water on the free energy of solvation and on the electronic structure of th e solute. (C) 1999 Elsevier Science B.V. All rights reserved.