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

共 54 条

[1] Stable Aqueous Dispersions of Noncovalently Functionalized Graphene from Graphite and their Multifunctional High-Performance Applications [J].

An, Xiaohong ;

Simmons, Trevor John ;

Shah, Rakesh ;

Wolfe, Christopher ;

Lewis, Kim M. ;

Washington, Morris ;

Nayak, Saroj K. ;

Talapatra, Saikat ;

Kar, Swastik .

NANO LETTERS, 2010, 10 (11) :4295-4301

[2]

[Anonymous], 1999, Electronic Process in Organic Crystals and Polymers

[3] Effect of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groups [J].

Badaeva, Ekaterina ;

Albert, Victor V. ;

Kilina, Svetlana ;

Koposov, Alexey ;

Sykora, Milan ;

Tretiak, Sergei .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (31) :8902-8913

[4] Synthesis, characterization, and DFT-TDDFT computational study of a ruthenium complex containing a functionalized tetradentate ligand [J].

Barolo, C. ;

Nazeeruddin, Md. K. ;

Fantacci, Simona ;

Di Censo, D. ;

Comte, P. ;

Liska, P. ;

Viscardi, G. ;

Quagliotto, P. ;

De Angelis, Filippo ;

Ito, S. ;

Graetzel, M. .

INORGANIC CHEMISTRY, 2006, 45 (12) :4642-4653

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[7] Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design [J].

Calbo, Joaquin ;

Weston, Claire E. ;

White, Andrew J. P. ;

Rzepa, Henry S. ;

Contreras-Garcia, Julia ;

Fuchter, Matthew J. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017, 139 (03) :1261-1274

[8] A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics [J].

Cances, E ;

Mennucci, B ;

Tomasi, J .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (08) :3032-3041

[9] Electrochemical and Theoretical Study of π-π Stacking Interactions between Graphitic Surfaces and Pyrene Derivatives [J].

Cao, Mengmei ;

Fu, Aiping ;

Wang, Zonghua ;

Liu, Jingquan ;

Kong, Na ;

Zong, Xidan ;

Liu, Huihui ;

Gooding, J. Justin .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (05) :2650-2659

[10] High-Efficiency Blue Phosphorescence Organic Light-Emitting Diode with Ambipolar Carbazole-Triazole Host [J].

Chiu, Tien-Lung ;

Chen, Hsin-Jen ;

Hsieh, Yu-Hsuan ;

Huang, Jau-Jiun ;

Leung, Man-kit .

JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (29) :16846-16852

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