Ab initio and DFT calculations on 2-aminopyrimidine, 2-amino-4,6-dichloropyrimidine, and their dimers

被引：9
|
作者：
Hasanein, Ahmed Abd El-Gawad [1 ]
Senior, Samir Abd El-Aziz [1 ]
机构：
[1] Univ Alexandria, Dept Chem, Fac Sci, Alexandria 21321, Egypt
来源：
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2007年 / 80卷 / 02期
关键词：
D O I：
10.1246/bcsj.80.307
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Optimum molecular geometries of 2-aminopyrimidine and 2-amino-4,6-dichloropyrimidine have been calculated by using MP2 and B3LYP methods with different extended basis sets. Dimer interactions for these two pyrimidine derivatives have been also investigated. Full geometry optimization at MP2 and B3LYP levels has been performed for the dimers. BSSE correction was made using the counterpoise method, and the H-bond energies have been calculated.
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收藏
页码：307 / 315
页数：9
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