Molecular dynamics simulation of the solvated environment of 18-crown-6 ether in methanol-acetonitrile mixed solvents

被引：7

作者：

Kuz'mina, Irina A. ^{[1
]}

Volkova, Mariia A. ^{[2
]}

Odintsova, Ekaterina G. ^{[3
]}

Sharnin, Valentin A. ^{[1
]}

机构：

[1] Ivanovo State Univ Chem & Technol, Gen Chem Technol Dept, Ivanovo, Russia

[2] Ivanovo State Univ Chem & Technol, Inorgan Chem Dept, Ivanovo, Russia

[3] GA Krestov Inst Solut Chem RAS, Lab Struct & Dynam Mol & Ion Mol Solut, Ivanovo, Russia

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 325卷

关键词：

Molecular dynamics modeling; Solvation; Hydrogen bond; Electron donor-acceptor interactions; 18-crown-6; ether; Methanol-acetonitrile solvents; PARTICLE MESH EWALD; WATER; COMPLEXES; MIXTURES; ETHANOL;

D O I：

10.1016/j.molliq.2020.115191

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this study, the structure of the molecular system 18-crown-6 ether - methanol-acetonitrile has been investigated by using molecular dynamics modeling. The results reveal that for all compositions of the mixed solvents, the macrocycle molecule is involved in the formation of five, six hydrogen bonds with methanol. The solvation of 18C6 by molecules of AN occurs due to electron donor-acceptor (EDA) interactions: one of the molecular complexes (1:1) is formed in the AN concentration range from 0.4 to 0.8 mole fractions; in pure AN is possible the formation of the 1:2 complex in which both molecules of AN are EDA-bonded to the oxygen atoms of 18C6. This study shows that EDA interactions are possible between methanol and acetonitrile molecules. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：8

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