Theoretical study of structures and stability of hydrogen-bonded systems between pyridine-3-carboxamide (nicotinamide) and DMSO

被引：0
作者：
Daskalova, L. I. [1 ]
Dimitrova, Y. [1 ]
机构：
[1] Bulgarian Acad Sci, Ctr Phytochem, Inst Organ Chem, Dept Struct Organ Anal, BU-1113 Sofia, Bulgaria
来源：
BULGARIAN CHEMICAL COMMUNICATIONS | 2008年 / 40卷 / 04期
关键词：
hydrogen-bonded nicotinamide-DMSO complexes; ab initio; DFT;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structures and stability of hydrogen-bonded complexes between nicotinamide and DMSO are studied by ab initio and DFT calculations at various basis sets. Full geometry optimization was made of the complexes studied. According to the energy analysis, the complex between (Z)-nicotinamide and two molecules DMSO is more stable by 1.91-2.68 kcal-mol(-1) than the complex, formed between (E)-nicotinamide and two molecules DMSO. This result is in agreement with their coexistence, found experimentally. The changes in the geometrical parameters and charge distribution of the monomers upon hydrogen bonding have been studied.
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页码：426 / 432
页数：7
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