Structure and Charge Distribution, Electronic and Vibrational (Hyper)Polarizabilities of Some TICT Molecules

Abstract

Dipole moment, vibrational and electronic isotropic polarizabilities and first hyperpolarizabilities have been determined for a set of intramolecular charge transfer molecules qt the HF/6-31G level. The vibrational contributions to the (hyper)polarizabilities have been computed using the formulation of Bishop and Kirtman. The study have been mainly focused in the effect of the inter ring twist angle upon these quantities and upon the inter ring bond character and the BLA. It has been found that tuning the twist angle affects substantially both electronic and geometrical structures. The results show that ground state dipole moment, electronic (hyper)polarizabilities increases with the dihedral inter ring angle however the vibrational quantities Δαv and βμv show a maximum value at ∼78°.