Effect of acceptor moieties on static and dynamic first hyperpolarizability of azobenzene chromophores

Abstract The effect of acceptor on static and dynamic first hyperpolarizability, β, of trans- and cis-isomers of azochromophores AAB-DCV and AAB-TCV is studied. Calculations were performed by MP2 and DFT with three density functionals: M06-2X, CAM-B3LYP and ωB97X-D in gas phase and chloroform. Dynamic first hyperpolarizabilities were calculated by TD-DFT at 1.165 and 0.65 eV. The first hyperpolarizability values for trans-isomers are approximately three times greater than those for cis-isomer; solvent effect is essential comprising 2.7 and 3.2 times growth for static values for AAB-DCV and AAB-TCV , respectively, the corresponding dynamic estimations for β tot (2ω) being slightly smaller (2.2 and 2.6 times).