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 (ΔEcis–trans) of the derivatives revealed that ΔEcis–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.
GRAPHICAL ABSTRACT
Acknowledgments
AD acknowledges the Ministry of Education, India for a research fellowship. The authors acknowledge Indian Institute Technology Roorkee for the infrastructure.
Disclosure statement
No potential conflict of interest was reported by the author(s).