Investigation of the electronic structures of 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione


Saripinar E. , Yildirim I. , Guzel Y. , AKCAMUR Y.

MONATSHEFTE FUR CHEMIE, cilt.127, ss.505-512, 1996 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 127 Konu: 5
  • Basım Tarihi: 1996
  • Doi Numarası: 10.1007/bf00807075
  • Dergi Adı: MONATSHEFTE FUR CHEMIE
  • Sayfa Sayıları: ss.505-512

Özet

Conformational analyses and quantum chemical calculations were carried out for 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione with the common skeleton I by means of the methods MMP2 and SCF MO LCAO in the CNDO/2 and MNDO approximations. The analysis of the electron density distribution as a function of the nature of the substitutents was performed on the basis of the data obtained.