Solvent effects on static polarizability, static first hyperpolarizability and one- and two-photon absorption properties of functionalized triply twisted Möbius annulenes: a DFT study

Abstract

The present work aims to study solvent effects on the polarizability (α), static first hyperpolarizability (β) and one- and two-photon absorption (OPA and TPA) properties of a new class of molecules viz. triply twisted Möbius annulenes, recently studied by us in vacuum phase [Kundi et al., Phys. Chem. Chem. Phys., 2015, 17, 6827]. We have employed linear and quadratic response theories within the framework of time-dependent density functional theory with the CAM-B3LYP functional and a cc-pVDZ basis set to calculate different parameters. The microscopic details of the said properties have been studied using a two-state model (2SM) approach, which performs very well in the case of β and TPA of the first excited state of all the systems. However for the second excited state, the 2SM results are far from those of response theory. In fact, in comparison to response theory, 2SM predicts an opposite trend for the TP activity of some of the model systems, indicating a significant contribution from the other higher excited states. The anomaly between the 2SM approach and response theory has been resolved by incorporating three states in the calculations.