Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591785 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
The geometries of uracil tetrad and other 2,4-dithiouracil incorporated tetrads have been fully optimized at B3LYP/6-31G(d,p) level. The interaction energies and BSSE (basis set superposition error) corrections have been calculated at the same level. The outcomes show that BSSE has great influence on this system and should be considered. With the increasing of the 2,4-dithiouracil numbers, the complex becomes more and more unstable. The structures of the 2,4-dithiouracil incorporated tetrads are incompact as compared with uracil tetrad. The electrostatic potential maps of various tetrads have been plotted and the binding sites and binding strength of the tetrads with metal cations have been predicated.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Huanjie Wang, Fancui Meng, Weiren Xu, Chengbu Liu,