The switch of the binding behaviours between Xe and pi system induced by the change of oxidation state of Cu
Miao, JJ; Gao, Y
2017
发表期刊MOLECULAR SIMULATION
ISSN0892-7022
卷号43期号:13-16页码:1256-1259
文章类型期刊论文
摘要The interaction between a xenon atom and aromatic pi electron system is generally of van der Waals force with a specifically weak strength. In this work, we suggest the introduction of Cu ion will highly affect the binding behaviour between the xenon and p systems. Once Cu2+ ion locates above the benzene ring, the binding is surprisingly strengthened to 11.98 kcal mol(-1) at CCSD(T)/CBS level, which is significantly stronger than average strength of the H-bonds in Watson-Crick guanine-cytosine base pair. If the Cu2+ is reduced to Cu+, the interaction of interest returns to the weak van der Waals interaction again. This phenomenon indicates the oxidation state shift of Cu ion could regulate the binding strength of Xe with p systems, which would be important for their potential biological functions. This study may provide a plausible understanding of the recent experimental observations of xenon anaesthesia.
关键词Aromatic Rings Noncovalent Interactions Biological Recognition Hydrogen-bonds Xenon Complexes Mechanism Energies Strength Noble
DOI10.1080/08927022.2017.1334884
关键词[WOS]AROMATIC RINGS ; NONCOVALENT INTERACTIONS ; BIOLOGICAL RECOGNITION ; HYDROGEN-BONDS ; XENON ; COMPLEXES ; MECHANISM ; ENERGIES ; STRENGTH ; NOBLE
收录类别SCI
语种英语
WOS记录号WOS:000416672600035
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文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28872
专题中科院上海应用物理研究所2011-2018年
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Miao, JJ,Gao, Y. The switch of the binding behaviours between Xe and pi system induced by the change of oxidation state of Cu[J]. MOLECULAR SIMULATION,2017,43(13-16):1256-1259.
APA Miao, JJ,&Gao, Y.(2017).The switch of the binding behaviours between Xe and pi system induced by the change of oxidation state of Cu.MOLECULAR SIMULATION,43(13-16),1256-1259.
MLA Miao, JJ,et al."The switch of the binding behaviours between Xe and pi system induced by the change of oxidation state of Cu".MOLECULAR SIMULATION 43.13-16(2017):1256-1259.
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