Investigation of the electronic structures of 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione
MONATSHEFTE FUR CHEMIE, cilt.127, sa.5, ss.505-512, 1996 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 127 Sayı: 5
- Basım Tarihi: 1996
- Doi Numarası: 10.1007/bf00807075
- Dergi Adı: MONATSHEFTE FUR CHEMIE
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.505-512
- Erciyes Üniversitesi Adresli: Evet
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.