Theoretical studies on cation-π interactions (I) -: Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex

被引：13
|
作者：
Jiang, HL [1 ]
Zhu, WL [1 ]
Tan, XJ [1 ]
Gu, JD [1 ]
Chen, JZ [1 ]
Lin, MW [1 ]
Chen, KX [1 ]
Ji, RY [1 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China
来源：
SCIENCE IN CHINA SERIES B-CHEMISTRY | 1998年 / 41卷 / 05期
基金：
中国国家自然科学基金;
关键词：
cation-pi interaction; hydrogen bond; ammonium cation benzene complex; quantum chemistry; density-functional theory (DFT);
D O I：
10.1007/BF02882808
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Density-functional theory (DFT) approach of B3LYP/6-31G* has been employed to calculate the six possible configurations of ammonium cation-benzene complex (NH4+-C6H6) The calculation result released that the asymmetrical configuration of this complex with two hydrogen atoms pointing to the benzene ring was the most stable structure. Structural characteristics, molecular interaction fashion and thermodynamic parameters indicated that NH4+ was bound to benzene through hydrogen bonding interaction.
引用
收藏
页码：535 / 542
页数：8
相关论文
共 29 条
  • [21] Benchmarking Cation-π Interactions: Assessment of Density Functional Theory and Moller-Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (MP2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+
    Ferretti, Alessandro
    d'Ischia, Marco
    Prampolini, Giacomo
    JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 124 (17): : 3445 - 3459
  • [22] Investigation of cation-anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments
    Zhang, Shiguo
    Qi, Xiujuan
    Ma, Xiangyuan
    Lu, Liujin
    Zhang, Qinghua
    Deng, Youquan
    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2012, 25 (03) : 248 - 257
  • [23] Theoretical studies on interaction between the calix[4]pyrrole and anion complex systems - Density functional theory on the calix[4]pyrrole-halide anion complex system
    Chen, PQ
    Sun, HW
    Chen, L
    Shen, RX
    Yuan, MX
    Lai, CM
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2004, 25 (12): : 2290 - 2294
  • [24] Theoretical insight into the interactions of TMA-benzene and TMA-pyrrole with B3LYP density-functional theory (DFT) and ab initio second order Moller-Plesset perturbation theory (MP2) calculations
    Liu, T
    Gu, JD
    Tan, XJ
    Zhu, WL
    Luo, XM
    Jiang, HL
    Ji, RY
    Chen, KX
    Silman, I
    Sussman, JL
    JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (22): : 5431 - 5437
  • [25] Density functional theory study of the interplay between cation-π and intramolecular hydrogen bonding interactions in complexes involving methyl salicylate with Li+, Na+, K+, Be2+, Mg2+, Ca2+ cations
    Pirgheibi, Mahsa
    Mohammadi, Marziyeh
    Khanmohammadi, Azadeh
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1198
  • [26] EXPERIMENTAL AND THEORETICAL VIBRATIONAL STUDIES OF COVALENT X-N-3 AZIDES (X=H, F, CL, BR, I) - APPLICATION OF THE DENSITY-FUNCTIONAL THEORY AND COMPARISON WITH AB-INITIO RESULTS
    SCHULZ, A
    TORNIEPORTHOETTING, IC
    KLAPOTKE, TM
    INORGANIC CHEMISTRY, 1995, 34 (17) : 4343 - 4346
  • [27] Interactions of hydrated IIa and IIb group metal cations with thioguanine-cytosine DNA base pair: Ab initio and density functional theory investigation of polarization effects, differences among cations, and flexibility of the cation hydration shell
    Sponer, J
    Burda, JV
    Leszczynski, J
    Hobza, P
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 1999, 17 (01): : 61 - 77
  • [28] Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory
    Hui-ru Gong
    Fu-de Ren
    Lin-xiu Zhao
    Duan-lin Cao
    Jian-long Wang
    Journal of Molecular Modeling, 2020, 26
  • [29] Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory
    Gong, Hui-ru
    Ren, Fu-de
    Zhao, Lin-xiu
    Cao, Duan-lin
    Wang, Jian-long
    JOURNAL OF MOLECULAR MODELING, 2020, 26 (07)
123