A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-Ma™a™a™π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6

被引：4
|
作者：
Guo, Jian-feng [1 ]
Shi, Wen-jing [2 ]
Ren, Fu-de [1 ]
Cao, Duan-lin [1 ]
Zhang, Yuan-sheng [2 ]
机构：
[1] North Univ China, Coll Chem Engn & Environm, Taiyuan 030051, Peoples R China
[2] Shanxi Med Univ, Hosp 3, Taiyuan 030053, Peoples R China
来源：
JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 08期
关键词：
Cooperativity effect; Dihydrogen bond; H-M center dot center dot center dot pi interaction; MP2(full); CATION-PI; AB-INITIO; ANION-PI; HYDROGEN; COMPLEXES; MP2; ACTIVATION; INTERPLAY; CLUSTERS; CENTERS;
D O I：
10.1007/s00894-013-1840-x
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The DFT-B3LYP/6-311++G(3df,2p) and MP2(full)/6-311++G(3df,2p) calculations were carried out on the binary complex formed by HM (M = Li, Na, K) and HF or the pi-electron donor (C2H2, C2H4, C6H6), as well as the ternary system FHa (TM) a (TM) a (TM) HMa (TM) a (TM) a (TM) C2H2/C2H4/C6H6. The cooperativity effect between the dihydrogen-bonding and H-Ma (TM) a (TM) a (TM)pi interactions was investigated. The result shows that the equilibrium distances R (Ha (TM) a (TM) a (TM) H) and R (Ma (TM) a (TM) a (TM)pi) in the ternary complex decrease and both the Ha (TM) a (TM) a (TM) H and H-Ma (TM) a (TM) a (TM)pi interactions are strengthened when compared to the corresponding binary complex. The cooperativity effect of the dihydrogen bond on the H-Ma (TM) a (TM) a (TM)pi interaction is more pronounced than that of the Ma (TM) a (TM) a (TM)pi bond on the Ha (TM) a (TM) a (TM) H interaction. Furthermore, the values of cooperativity effect follow the order of FHa (TM) a (TM) a (TM) HNaa (TM) a (TM) a (TM)pi > FHa (TM) a (TM) a (TM) HLia (TM) a (TM) a (TM)pi > FHa (TM) a (TM) a (TM) HKa (TM) a (TM) a (TM)pi and FHa (TM) a (TM) a (TM) HMa (TM) a (TM) a (TM) C6H6 > FHa (TM) a (TM) a (TM) HMa (TM) a (TM) a (TM) C2H4 > FHa (TM) a (TM) a (TM) HMa (TM) a (TM) a (TM) C2H2. The nature of the cooperativity effect was revealed by the analyses of the charge of the hydrogen atoms in Ha (TM) a (TM) a (TM) H moiety, atom in molecule (AIM) and electron density shifts methods.
引用
收藏
页码：3153 / 3163
页数：11
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