Novel halogen bonding interactions between MH2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules

doi:10.1016/j.theochem.2010.04.028

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	Novel halogen bonding interactions between MH2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules
	Lu, Junming 1,3; Lu, Yunxiang 1,2,3; Zhu, Weiliang1,2,3
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2010-07-30
卷号	952 期号:1-3 页码:84-89
关键词	MP2/aug-cc-pvtz Dihydrogen bonds Halogen bonds AIM NBO
ISSN号	0166-1280
DOI	10.1016/j.theochem.2010.04.028
文献子类	Article
英文摘要	In this work, a systematic theoretical investigation on a series of dimeric complexes formed between MH2 and FIX has been carried out by employing correlated ab initio methods. It was shown that besides dihydrogen bonds, there also exists novel noncovalent X center dot center dot center dot H interactions between the two molecules, which have similar characteristics to traditional halogen bonds. Upon complexation, the H-X bonds tend to elongate in all cases, concomitant with red-shifts of the H-X stretching frequencies. X center dot center dot center dot H interaction energies, calculated at the MP2/aug-cc-pvtz level, range from -2.11 to -11.78 kJ/mol; the interactions are much weaker than corresponding dihydrogen bonds. The major stabilization source of dihydrogen and halogen bonds arises from the electrostatic force, while charge-transfer force plays a minor role in the formation of the complexes. AIM analyses further confirm the presence of X center dot center dot center dot H interactions in the systems, and the electron density at bond critical points correlates fairly well with the interaction energy. (C) 2010 Elsevier B.V. All rights reserved.
资助项目	SA-SIBS Scholarship[00000000] ; Postdoctoral Science Foundation of China[20080440664] ; Postdoctoral Science Foundation of China[200902261] ; National Natural Science Foundation of China[20721003] ; MOST[2007DBF30370] ; CAS[KSCX2-YW-R-18/168]
WOS关键词	UNCONVENTIONAL HYDROGEN-BONDS ; AB-INITIO CALCULATIONS ; CONSISTENT BASIS-SETS ; CONVERGENT BASIS-SETS ; DIHYDROGEN BOND ; SIGMA-HOLE ; RELATIVISTIC PSEUDOPOTENTIALS ; SUPRAMOLECULAR CHEMISTRY ; STRENGTH ; COMPLEXES
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000279542500012
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/278826]
专题	药物发现与设计中心
通讯作者	Lu, Yunxiang
作者单位	1.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 3.E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;
推荐引用方式 GB/T 7714	Lu, Junming,Lu, Yunxiang,Zhu, Weiliang. Novel halogen bonding interactions between MH2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,952(1-3):84-89.
APA	Lu, Junming,Lu, Yunxiang,&Zhu, Weiliang.(2010).Novel halogen bonding interactions between MH2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,952(1-3),84-89.
MLA	Lu, Junming,et al."Novel halogen bonding interactions between MH2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 952.1-3(2010):84-89.