NISCAIR Online Periodicals Repository

NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR)  >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
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
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
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.49A(02) [February 2010]

Files in This Item:

File Description SizeFormat
IJCA 49A(2) 145-150.pdf144.78 kBAdobe PDFView/Open
 Current Page Visits: 764 
Recommend this item

 

National Knowledge Resources Consortium |  NISCAIR Website |  Contact us |  Feedback

Disclaimer: NISCAIR assumes no responsibility for the statements and opinions advanced by contributors. The editorial staff in its work of examining papers received for publication is helped, in an honorary capacity, by many distinguished engineers and scientists.

CC License Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India

Copyright © 2012 The Council of Scientific and Industrial Research, New Delhi. All rights reserved.

Powered by DSpace Copyright © 2002-2007 MIT and Hewlett-Packard | Compliant to OAI-PMH V 2.0

Home Page Total Visits: 559624 since 06-Feb-2009  Last updated on 30-Jul-2014Webmaster: nopr@niscair.res.in