Theoretical investigation of the isomerisation of merocyanine

Abstract

The isomerisation of two isomers of merocyanine, is examined using time-dependent density functional theory with modern functionals. Using an implementation of the branch plane updating algorithm of Maeda et al., a conical intersection which connects the excited state and ground-state structures of these isomers has been identified. The presence of this conical intersection and the general flatness of the excited state surface confirms the ease of interconversion between the two isomers as found by experiment.

Keywords:

• TDDFT
• conical intersection
• merocyanine

Acknowledgements

This work was supported by an award under the Merit Allocation Scheme on the NCI National Facility at the ANU. We would also like to acknowledge the pleasure of our association with Trygve Helgaker over the years and wish him well on this special occasion.