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IJC-A Vol.49A(02) [February 2010] >

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
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
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.49A(02) [February 2010]

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