A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study

Content Provider	Semantic Scholar
Author	Gu, Jiande Leszczynski, Jerzy Bansal, Manju
Copyright Year	1999
Abstract	Hoogsteen-bonded guanine tetrad (G-tetrad) has been studied at the HF/6-311G(d, p) and B3LYP/6-311G(d, p) levels of theory. The optimized structure of G-tetrad is significantly different from the traditionally suggested structure. Bifurcated hydrogen bonds are predicted to be responsible for the formation of internal G-G pairs in G-tetrad. The calculated stabilization energy of 62 kcal/mol at the HF/6-311G(d, p) level suggests that a quite stable G-tetrad is formed through four pairs of bifurcated H-bonds. inclusion of electron correlation (the B3LYP/6-311G(d,p) approach) recovers only 4 kcal/mol of additional stabilization energy. The electrostatic potential map of G-tetrad shows significant concentration of negative charges in the central area of the G-tetrad. The neutralization of this charge by a cation placed in this central area is expected to bring an auxiliary stabilization of the G-tetrad. (C) 1999 Elsevier Science B.V. All rights reserved.
Starting Page	209
Ending Page	214
Page Count	6
File Format	PDF HTM / HTML
DOI	10.1016/S0009-2614(99)00821-0
Volume Number	311
Alternate Webpage(s)	http://nucleix.mbu.iisc.ernet.in/MBPublications/A_new_insight_into_the_structural_and_dtability_of_Hoogsteen_hydrogen_bonded_G_tetrad_an_ab_initio_SCF_study.pdf
Alternate Webpage(s)	https://doi.org/10.1016/S0009-2614%2899%2900821-0
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article