Quantum-chemical investigations on the functionalized 1H-pyrimidines


Yildirim İ. , TEZCAN M., GUZEL Y. , Saripinar E. , AKCAMUR Y.

TURKISH JOURNAL OF CHEMISTRY, vol.20, no.1, pp.27-32, 1996 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 20 Issue: 1
  • Publication Date: 1996
  • Title of Journal : TURKISH JOURNAL OF CHEMISTRY
  • Page Numbers: pp.27-32

Abstract

Conformational analysis and quantum-chemical calculations were carried out by means of the methods MMP2 and SCF MO LCAO in the CNDO/2 and MNDO approximation for the series of compounds being functionalized 1H- pyrimidines. The analysis of the electron density distribution depending on the substituents' nature was done on the basis of the data obtained.