Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation

	Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation
	Yu, Youqing; Liu, Kunhui; Zhao, Hongmei; Song, Di
刊名	journal of physical chemistry a
	2013-07-18
卷号	117 期号:28 页码:5715-5725
英文摘要	mechanisms of the deamination reactions of isoguanine with h2o, oh-, and oh-/h2o and of protonated isoguanine (isogh(+)) with h2o have been investigated by theoretical calculations. eight pathways, paths a-h, have been explored and the thermodynamic properties (delta e, delta h, and delta g), activation energies, enthalpies, and gibbs energies of activation were calculated for each reaction investigated. compared with the deamination reaction of isoguanine or protonated isoguanine (isogh(+)) with water, the deamination reaction of isoguanine with oh- shows a lower gibbs energy of activation at the rate-determining step, indicating that the deamination reaction of isoguanine is favorably to take place for the deprotonated form isog(-) with water. with the assistance of an extra water, the reaction of isoguanine with oh-/h2o, pathways f and h, are found to be the most feasible pathways in aqueous solution due to their lowest gibbs energy of activation of 174.7 and 172.6 kj mol(-1), respectively, at the b3lyp/6-311++g(d,p) level of theory.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	molecular-dynamics ; dna ; cytosine ; 2-hydroxyadenine ; nucleotides ; products ; oniom ; rna
收录类别	SCI
语种	英语
WOS记录号	WOS:000322149800001
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137975]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Yu, Youqing,Liu, Kunhui,Zhao, Hongmei,et al. Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation[J]. journal of physical chemistry a,2013,117(28):5715-5725.
APA	Yu, Youqing,Liu, Kunhui,Zhao, Hongmei,&Song, Di.(2013).Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation.journal of physical chemistry a,117(28),5715-5725.
MLA	Yu, Youqing,et al."Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation".journal of physical chemistry a 117.28(2013):5715-5725.