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
相关论文
共 50 条
  • [31] H atom yields from the reactions of CN radicals with C2H2, C2H4, C3H6, trans-2-C4H8, and iso-C4H8
    Gannon, Kelly L.
    Glowacki, David R.
    Blitz, Mark A.
    Hughes, Kevin J.
    Pilling, Michael J.
    Seakins, Paul W.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (29): : 6679 - 6692
  • [32] The mechanism and kinetics of energy transfer processes in the XeCCl4-M (M = CH4, C2H2, C2H4, C2H6 C3H6 and C3H8) mixtures irradiated by xenon resonance light
    Wojciechowski, K
    RADIATION PHYSICS AND CHEMISTRY, 1998, 53 (01): : 37 - 46
  • [33] A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na+⋯benzonitrile⋯H2O ternary complex
    Guang-ming Zhao
    Yu-cun Liu
    Wen-jing Shi
    Tao Chai
    Fu-de Ren
    Journal of Molecular Modeling, 2014, 20
  • [34] A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na+•••benzonitrile•••H2O ternary complex
    Zhao, Guang-ming
    Liu, Yu-cun
    Shi, Wen-jing
    Chai, Tao
    Ren, Fu-de
    JOURNAL OF MOLECULAR MODELING, 2014, 20 (07)
  • [35] A robust metal–organic framework for simultaneous C2H4/C3H6 capture and C2H2/CO2 separation
    Chen, Yang
    Yang, Dongxiao
    Wang, Yi
    Shi, Qi
    Tang, Bo
    Zhu, Chongqin
    Li, Jinping
    Li, Libo
    Fuel, 2024, 368
  • [36] Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4, and C6H6
    Falcetta, Michael F.
    DiFalco, Laura A.
    Ackerman, Daniel S.
    Barlow, John C.
    Jordan, Kenneth D.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (35): : 7489 - 7497
  • [37] TOTAL CROSS-SECTIONS FOR ELECTRON-SCATTERING BY POLYATOMIC-MOLECULES AT 10-1000 EV - C2H2, C2H4, C2H6, C3H6, C3H8 AND C4H8
    JIANG, YH
    SUN, JF
    WAN, L
    ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1995, 34 (01): : 29 - 33
  • [38] Reaction mechanisms between CH (X2Π) and CH4, C2H2, C2H4, and C2H6: An ab initio study
    Ribeiro, Joao Marcelo L.
    Mebel, Alexander
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [39] A coordination polymer based on ionic-type ligand for efficient separation of C2H2/C2H4 and C3H4/C3H6 mixtures
    Shu, Chenglin
    Zhang, Sihang
    INORGANIC CHEMISTRY COMMUNICATIONS, 2024, 169
  • [40] Experimental studies of collisions of excited Li(4p) atoms with C2H4, C2H6, C3H8 and theoretical interpretation of the Li-C2H4 system
    Semmineh, Natenael
    Bililign, Solomon
    Hagebaum-Reignier, Denis
    Jeung, Gwang-Hi
    CHEMICAL PHYSICS, 2009, 355 (2-3) : 157 - 163
12345