CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
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
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume43Issue:13-16Pages:1256-1259
Subtype期刊论文
AbstractThe 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.
KeywordAromatic Rings Noncovalent Interactions Biological Recognition Hydrogen-bonds Xenon Complexes Mechanism Energies Strength Noble
DOI10.1080/08927022.2017.1334884
Indexed BySCI
WOS KeywordAROMATIC RINGS ; NONCOVALENT INTERACTIONS ; BIOLOGICAL RECOGNITION ; HYDROGEN-BONDS ; XENON ; COMPLEXES ; MECHANISM ; ENERGIES ; STRENGTH ; NOBLE
Language英语
WOS IDWOS:000416672600035
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28872
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
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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