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Title: | DFT studies on hydrogen bonded complexes of thymine with formamide |
Authors: | Li, Yan-min Zhou, Xin-ming Tang, Ke Qin, Mei Zhou, Zheng-yu |
Keywords: | Theoretical chemistry;Density functional calculations;Hydrogen bond interactions;Thymine;Formamide |
Issue Date: | Feb-2010 |
Publisher: | CSIR |
Abstract: | Hydrogen bond interactions of the thymine-formamide complexes have been investigated using B3LYP method. The structures of four possible cyclic double H-bonded complexes have been fully optimized at 6-31+G(d), 6-311++G(d, p) and 6-311++G(2d, 2p), respectively. Upon complexation with formamide, the thymine monomer undergoes some deformation of the bonds, especially in the interaction of strong H bonds. Within one complex, the N(T)-H…O(F) bond is stronger than the N(F)-H…O(T) bond. Natural bond orbital analysis indicates that all atoms of thymine experience a charge redistribution upon complexation with formamide, especially those involved in the formation of H bonds. The relative orders of the occupancies of σ* (Y-H) and E(2) are consistent with the order of the corresponding H bonds strengths. An analysis of vibrational frequency shifts and IR intensities shifts has also been carried out. |
Page(s): | 145-150 |
URI: | http://hdl.handle.net/123456789/7345 |
ISSN: | 0975-0975(Online); 0376-4710(Print) |
Appears in Collections: | IJC-A Vol.49A(02) [February 2010] |
Files in This Item:
File | Description | Size | Format | |
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IJCA 49A(2) 145-150.pdf | 144.78 kB | Adobe PDF | View/Open |
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