Molecular structure and conformation flexibility of 2-oxo- and 2-thioxo-1,2,3,4-tetrahydropyrimidines and their derivatives |
| |
| Authors: | O V Shishkin E V Solomovich V M Vakula F G Yaremenko |
| |
| Institution: | (1) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation;(2) Ukrainian Institute of Pharmacotherapy of Endocrynologic Deseases, 10 ul. Artema, 310077 Kharkov, Ukraine |
| |
| Abstract: | The conformational flexibility and effects of the substituents in 2-oxo- and 2-thioxo-1,2,3,4-tetrahydropyrimidines were studied
by the semiempirical quantum-chemical AM1 method. The substituents at the double bond have no appreciable effect on the conformational
characteristics of the heterocycle. The introduction of substituents to the saturated carbon atom results in the conversion
of the tetrahydrocycle to a half-chair conformation and in a substantial decrease in the ring flexibility. The results of
calculations are confirmed by the X-ray study of both compounds.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya No. 11, pp. 1941–1946, November, 1997. |
| |
| Keywords: | 2-oxo-1 2 3 4-tetrahydropyrimidine 2-thioxo-1 2 3 4-tetrahydropyrimidine conformational analysis AM1 molecular structure X-ray study |
| 本文献已被 SpringerLink 等数据库收录！ |
|
