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

页码：535 / 542

页数：8

共 29 条

[11] Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation-π interaction on the intramolecular hydrogen bond
Mohammadi, Marziyeh
Khanmohammadi, Azadeh
THEORETICAL CHEMISTRY ACCOUNTS, 2020, 139 (08)
[12] Application of affinity capillary electrophoresis and density functional theory to the investigation of benzo-18-crown-6-ether complex with ammonium cation
Ehala, Sille
Toman, Petr
Makrlik, Emanuel
Kasicka, Vaclav
JOURNAL OF CHROMATOGRAPHY A, 2009, 1216 (45) : 7927 - 7931
[13] Possible interaction mechanism for quaternary ammonium (QA) ions binding, to potassium channels: density functional theory and MP2 studies on the interaction between phenol and ammonium cation
Tan, XJ
Jiang, HL
Zhu, WL
Chen, KX
Ji, RY
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1999, (01): : 107 - 111
[14] Influence of Cation Size on the Structural Features and Interactions in Tertiary Alkylammonium Trifluoroacetates: A Density Functional Theory Investigation
Fedorova, Irina, V
Safonova, Lyubov P.
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (27): : 5878 - 5885
[15] A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex
Marziyeh Mohammadi
Fatemeh Hoseinpour
Azadeh Khanmohammadi
Theoretical Chemistry Accounts, 2022, 141
[16] A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine ••• Fe2+ binary complex
Mohammadi, Marziyeh
Hoseinpour, Fatemeh
Khanmohammadi, Azadeh
THEORETICAL CHEMISTRY ACCOUNTS, 2022, 141 (08)
[17] Density Functional Theory studies on interactions of phosphoryl ligands with the Ca2+ cation: Affinity and associated parameters
da Costa, Leonardo Moreira
Carneiro, Jose Walkimar de M.
Coelho Paes, Lilian Weitzel
Romeiro, Gilberto Alves
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 911 (1-3): : 46 - 51
[18] Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond
Marziyeh Mohammadi
Azadeh Khanmohammadi
Theoretical Chemistry Accounts, 2020, 139
[19] Affinity capillary electrophoresis and density functional theory applied to binding constant determination and structure elucidation of hexaarylbenzene-based receptor complex with ammonium cation
Ehala, Sille
Toman, Petr
Makrlik, Emanuel
Rathore, Rajendra
Kasicka, Vaclav
JOURNAL OF CHROMATOGRAPHY A, 2011, 1218 (30) : 4982 - 4987
[20] Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis
da Costa, Leonardo M.
Amorim, Rosana Marques
de Macedo Cruz, Mauricio Tavares
Carneiro, J. Walkimar de M.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 999 : 7 - 12

← 1 2 3 →