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.
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页数：8
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