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Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of formamide with methanol

✍ Scribed by Ai-ping Fu; Dong-mei Du; Zheng-yu Zhou

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
182 KB
Volume
377
Category
Article
ISSN
0009-2614

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✦ Synopsis

The hydrogen bonding of 1:1 complexes formed between formamide and methanol has been investigated using DFT and MP2 methods at varied basis set levels from 6-31g to 6-31++g(2d, 2p). Five reasonable geometries are considered with the global minimum being a cyclic double-hydrogen bonded structure. The IR intensities and vibrational frequency shifts are reported. The solvent effects on the geometries of the complex have also been investigated using SCRF calculations at the B3LYP/6-31+g(d, p) level. The results indicate the polarity of the solvent has played an important role on the structures and the relative stabilities of different isomers.

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