DICP OpenIR
Double proton transfer and one-electron oxidation behaviors in double H-bonded glycinamide-formamidine complex and comparison with biological base pair
Li, P; Bu, YX; Ai, HQ; Yan, SH; Han, KL
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2004-10-28
DOI10.1021/jp047567c
108期:43页:16976-16982
收录类别SCI
文章类型Review
项目归属1101
产权排名3;2
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]POTENTIAL-ENERGY SURFACE ; BARRIER HYDROGEN-BONDS ; FORMIC-ACID DIMER ; DENSITY-FUNCTIONAL THEORY ; POST-HARTREE-FOCK ; SEMIEMPIRICAL DYNAMICS CALCULATION ; ANION MODEL SYSTEM ; AB-INITIO DYNAMICS ; GAS-PHASE ; PEPTIDE-BOND
英文摘要The behaviors of double proton transfer (DPT) occurring in a representative glycinamide-formamidine complex have been investigated employing the B3LYP/6-311++G** level of theory. Computational results suggest that the participation of a formamidine molecule favors the proceeding of the proton transfer (PT) for glycinamide compared with that without mediator-assisted case. The DPT process proceeds with a concerted mechanism rather than a stepwise one since no zwitterionic complexes have been located during the DPT process. The barrier heights are 14.4 and 3.9 kcal/mol for the forward and reverse directions, respectively. However, both of them have been reduced by 3.1 and 2.9 kcal/mol to 11.3 and 1.0 kcal/mol with further inclusion of zero-point vibrational energy (ZPVE) corrections, where the lower reverse barrier height implies that the reverse reaction should proceed easily at any temperature of biological importance. Additionally, the one-electron oxidation process for the double H-bonded glycinamide-formamidine complex has also been investigated. The oxidated product is characterized by a distonic radical cation due to the fact that one-electron oxidation takes place on glycinamide fragment and a proton has been transferred from glycinamide to formamidine fragment spontaneously. As a result, the vertical and adiabatic ionization potentials for the neutral double H-bonded complex have been determined to be about 8.46 and 7.73 eV, respectively, where both of them have been reduced by about 0.79 and 0.87 eV relative to those of isolated glycinamide due to the formation of the intermolecular H-bond with formamidine. Finally, the differences between model system and adenine-thymine base pair have been discussed briefly.
语种英语
原文出处查看原文
WOS记录号WOS:000224685600053
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/82065
专题中国科学院大连化学物理研究所
作者单位1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
2.Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714
Li, P,Bu, YX,Ai, HQ,et al. Double proton transfer and one-electron oxidation behaviors in double H-bonded glycinamide-formamidine complex and comparison with biological base pair[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2004,108(43):16976-16982.
APA Li, P,Bu, YX,Ai, HQ,Yan, SH,&Han, KL.(2004).Double proton transfer and one-electron oxidation behaviors in double H-bonded glycinamide-formamidine complex and comparison with biological base pair.JOURNAL OF PHYSICAL CHEMISTRY B,108(43),16976-16982.
MLA Li, P,et al."Double proton transfer and one-electron oxidation behaviors in double H-bonded glycinamide-formamidine complex and comparison with biological base pair".JOURNAL OF PHYSICAL CHEMISTRY B 108.43(2004):16976-16982.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
20041H5C1D1901.pdf(187KB) 开放获取--请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Li, P]的文章
[Bu, YX]的文章
[Ai, HQ]的文章
百度学术
百度学术中相似的文章
[Li, P]的文章
[Bu, YX]的文章
[Ai, HQ]的文章
必应学术
必应学术中相似的文章
[Li, P]的文章
[Bu, YX]的文章
[Ai, HQ]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。