标题:H-bonding interactions between simple DNA base cytosine and formamide molecules (model of protein unit): A density functional theory study
作者:Xiao-jian Ma;Chun-fang Su;Zheng-yu Zhou
作者机构:[Ma, X.-J] School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China;[ Su, C.-F] Department of Chemistry, Qufu Normal Uni 更多
通讯作者:Zhou, ZY
通讯作者地址:[Zhou, ZY]Qufu Normal Univ, Dept Chem, Qufu 273165, Shandong, Peoples R China.
来源:Journal of the Indian Chemical Society
出版年:2010
卷:87
期:4
页码:453-460
关键词:DNA;H-bonding;formamide;cytosine;density functional theory
摘要:The molecular geometry of complexes C-F_n (n = 2-7) of cytosine with formamide molecules was calculated within the density functional theory using the B3LYP function at 6-31G(d) basis set level. It was found that the interaction with formamide molecules forming a locked chain around cytosine results in significant changes in its intramolecular geometry. An obvious effect of hydrogen-bonding cooperativity can be seen during the complex process. The most interesting geometrical change of cytosine upon the complex is the shortening of bond C4-N7 resulting from the strengthening of the conjugation between the π system of the cytosine ring and the lone pair of the nitrogen atom. The significant elongation of C1-08 bond and the presence of weak C-H···O hydrogen bonds are also revealed.
收录类别:SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-77953583258&partnerID=40&md5=fac21d12e305f76556251b28e865218f
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