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- Title
Density functional theory study of the interaction between formamide and uracil.
- Authors
Duan, Chunsheng; Wu, Qunyan; Ma, Hongkun; Zhou, Xinming; Zhou, Zhengyu
- Abstract
The hydrogen bonding of complexes formed between the formamide and uracil molecule has been fully investigated in the present study using the density functional theory (DFT) method at varied basis set levels from 6-31G to 6-311++G(d,p). Eight stable cyclic structures with two hydrogen bonds involved in the interaction are found on the potential energy surface (PES). The four structures are seven-membered rings; the others are eight-membered rings. The eight-membered ring is preferred over the seven-membered one by analyzing the hydrogen bond lengths and the interaction energies. The infrared (IR) spectrum frequencies, IR intensities, and the vibrational frequency shifts are reported. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
- Subjects
DENSITY functionals; FUNCTIONAL analysis; FORMAMIDE; URACIL; HYDROGEN bonding; POTENTIAL energy surfaces; INFRARED spectra
- Publication
International Journal of Quantum Chemistry, 2007, Vol 107, Issue 5, p1253
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21254