Quantum-chemical investigations on the functionalized 1H-pyrimidines

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

TURKISH JOURNAL OF CHEMISTRY, cilt.20, sa.1, ss.27-32, 1996 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 20 Sayı: 1
  • Basım Tarihi: 1996
  • Dergi Adı: TURKISH JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.27-32
  • Erciyes Üniversitesi Adresli: Evet

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.