QUANTUM-CHEMICAL INVESTIGATIONS ON THE FUNCTIONALIZED 1H-PYRIMIDINES

Authors
YILDIRIM I TEZCAN M GUZEL Y SARIPINAR E AKCAMUR Y
Citation
I. Yildirim et al., QUANTUM-CHEMICAL INVESTIGATIONS ON THE FUNCTIONALIZED 1H-PYRIMIDINES, Turkish journal of chemistry, 20(1), 1996, pp. 27-32
Citations number
15
Categorie Soggetti
Chemistry,"Engineering, Chemical
Journal title
Turkish journal of chemistry → ACNP
ISSN journal
13000527
Volume
20
Issue
1
Year of publication
1996
Pages
27 - 32
Database
ISI
SICI code
1300-0527(1996)20:1<27:QIOTF1>2.0.ZU;2-6
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 MN DO approximation for the series of compounds being functionalized 1H- pyrimidines. The analysis of the electron density distribution dependi ng on the substituents' nature was done on the basis of the data obtai ned.