Computational study of nonlinear optical properties of benzoxazoles exhibiting excited state proton transfer
DOI:
https://doi.org/10.15421/331908Keywords:
nonlinear optics, excited state proton transfer, benzoxazoles, density functional theoryAbstract
Hyperpolarizability of molecules of 2-(2'-hydroxyphenyl)benzoxazole and 2,5-bis(2-benzoxazolyl)phenol is calculated by density functional theory quadratic response method for static electric field and hyper-Rayleigh scattering at 532 nm. It is found that 2,5-bis(2-benzoxazolyl)phenol demonstrates the hyperpolarizability about ten times larger than 2-(2'-hydroxyphenyl)benzoxazole. Dominant component of the hyperpolarizability tensor corresponds to the long axis of the molecule.
