Quantum-chemical investigations on the functionalized 1H-pyrimidines


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

TURKISH JOURNAL OF CHEMISTRY, cilt.20, ss.27-32, 1996 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 20 Konu: 1
  • Basım Tarihi: 1996
  • Dergi Adı: TURKISH JOURNAL OF CHEMISTRY
  • Sayfa Sayıları: ss.27-32

Özet

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.