Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N2)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex

被引：8
|
作者：
Massoud, R. A. [1 ]
Makhyoun, M. A. [1 ]
机构：
[1] Alexandria Univ, Dept Chem, Fac Sci, Alexandria, Egypt
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2019年 / 60卷 / 06期
关键词：
DFT methods; energy scan curve; ethanol adduct; IMIDAZOLE; PYRAZOLE;
D O I：
10.1134/S0022476619060027
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The electronic structure of the (3,5-dimethylpyrazole-N-2)(N-salicylidenephenyl-alaninato-O,N,O ')copper(II) complex and its ethanol adduct is calculated theoretically using different approaches. A comparison with X-ray data shows that M06/SVP and LC-BLYP/TZVP methods give the best theoretical geometry. The vibrational bands in the range 100-500 cm(-1) are assigned by the aid of the Chemcraft software. Unrelaxed potential energy curves of the interaction of ethanol with our compound are obtained and examined.
引用
收藏
页码：882 / 889
页数：8
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