Opto-electronic properties of isomers of azobispyridine

被引：1

作者：

Dhiman, Angat ^{[1
]}

Paras ^{[1
]}

Ramachandran, C. N. ^{[1
]}

机构：

[1] Indian Inst Technol Roorkee, Dept Chem, Roorkee 247667, Uttaranchal, India

来源：

CHEMICAL PHYSICS LETTERS | 2022年 / 805卷

关键词：

Azobenzene; Azobispyridine; pi stacking; Opto-electronic properties; Solar thermal fuels; TRANS ISOMERIZATION; AZOBENZENE; PHOTOSWITCH; SUPRAMOLECULES; COMPLEXES; MOLECULES; CONTINUUM; STACKING; ENERGIES; DESIGN;

D O I：

10.1016/j.cplett.2022.139956

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：

The density-functional theoretical studies are carried out to examine the isomerization and opto-electronic properties of heteroaryl azobispyridine derivatives (AzoPy). Among the isomers, trans o-o-AzoPy is the lowest in energy. Gibbs free energy change associated with the trans-cis isomerization of AzoPy via rotation is found to be 34-38 kcal/mol, whereas the reverse transformation occurs with a relatively low barrier (21-24 kcal/mol). The dipole moment and length of the molecule are significantly changed due to isomerization suggesting their use in molecular machines. In dimer, trans o-o-AzoPy adopts a parallel-slipped orientation. The charge carrier mobilities indicate the molecules as electron transporters.

引用

页数：8

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