Density functional theory study of the interaction between formamide and uracil |
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| Authors: | Chunsheng Duan Qunyan Wu Hongkun Ma Xinming Zhou Zhengyu Zhou |
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| Institution: | 1. Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China, and State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China;2. Chemistry Department of Normal College, Qingdao University, Shandong, Qingdao 266071, People's Republic of China;3. Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China, and State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of ChinaDepartment of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China, and State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China |
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| 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 |
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| Keywords: | hydrogen bonding density functional theory formamide uracil |
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