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Title: Cis–trans isomerisation and absorption properties of the ring-extended azobenzene
Authors: Dhiman A.
Ramachandran, C. N.
Published in: Molecular Physics
Abstract: A series of azobenzene derivatives which differ in the number of rings attached to benzene is investigated using dispersion-corrected density-functional theoretical methods. The studies on the effect of extended rings on the energy of cis and trans isomers (ΔE cis–trans) of the derivatives revealed that ΔE cis–trans is increased from azobenzene to azoanthracene, however, decreased when the rings are extended in two dimensions. The time-dependent density-functional theoretical studies showed that the extension of rings in two-dimension shifts absorption maximum from ultraviolet to visible region. The investigations on fluorine and amino-substituted derivatives of azocoronene showed its cis isomer as lower in energy than trans isomer. © 2021 Informa UK Limited, trading as Taylor & Francis Group.
Citation: Molecular Physics, 119(23)
Issue Date: 2021
Publisher: Taylor and Francis Ltd.
Keywords: Azobenzene
cis–trans isomerisation
opto-electronic properties
reorganisation energy
ISSN: 268976
Author Scopus IDs: 57273762500
Author Affiliations: Dhiman, A., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, India
Ramachandran, C.N., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, India
Funding Details: CNR is grateful to the Science and Engineering Research Board (SERB) [grant number EMR/2016/008024]. AD acknowledges the Ministry of Education, India for a research fellowship. The authors acknowledge Indian Institute Technology Roorkee for the infrastructure. Science and Engineering Research Board, SERB: EMR/2016/008024; Indian Institute of Technology Roorkee, IITR
Corresponding Author: Ramachandran, C.N.; Department of Chemistry, India; email:
Appears in Collections:Journal Publications [CY]

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