Abnormal Molecular Clusters in Pyridine-Ethanol Mixtures under Electric Fields

By utilizing density functional theory (DFT) method, we systematically studied the structural evolutions of (C 5 H 5 N) m (C 2 H 5 OH) n ( m = 0–4; n = 0–4; m + n ≤ 4) molecular clusters under external electric fields. The dipole moments, cluster radii, and RMSDs of the molecular clusters have been...

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Bibliographic Details
Published inRussian journal of physical chemistry. B Vol. 15; no. Suppl 1; pp. S81 - S91
Main Authors Zhiyan Wu, Zhang, Linqing, Liao, Yinhong
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.08.2021
Springer Nature B.V
Subjects
Chemistry
Chemistry and Materials Science
Density functional theory
Dielectric properties
Dipole moments
Electric fields
Ethanol
Molecular clusters
Physical Chemistry
Physical Methods for Investigation of Chemical Processes
Pyridines
electric field
RMSD
Molecular cluster
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Summary:By utilizing density functional theory (DFT) method, we systematically studied the structural evolutions of (C 5 H 5 N) m (C 2 H 5 OH) n ( m = 0–4; n = 0–4; m + n ≤ 4) molecular clusters under external electric fields. The dipole moments, cluster radii, and RMSDs of the molecular clusters have been provided. The results reveal that the variations of their dipole moments and cluster radii are closely related to their dielectric properties, and the intensity and directions of electric fields contribute to their structural evolutions. When the directions or intensity of the electric field are changed, there are some binary molecular clusters in pyridine-ethanol mixtures, which exhibits less stable than the pure clusters.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793121090153