Structural and electronic properties of guanine and guanosine


Erkoc F., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.589, pp.405-411, 2002 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 589
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(02)00298-1
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.405-411

Abstract

The structural and electronic properties of guanine and guanosine have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems have been optimized considering the semi-empirical molecular orbital theory at the level of Austin model 1, and the electronic properties of the systems have been calculated by ab initio restricted Hartree-Fock with including full MP2 correlation correction in their ground state. (C) 2002 Elsevier Science B.V. All rights reserved.