Open AccessComputational study of nonlinear optical properties of benzoxazoles exhibiting excited state proton transfer
Author(s) -
Y. Syetov
Publication year - 2019
Publication title -
journal of physics and electronics
Language(s) - English
Resource type - Journals
eISSN - 2664-3626
pISSN - 2616-8685
DOI - 10.15421/331908
Subject(s) - hyperpolarizability , benzoxazole , excited state , molecule , density functional theory , tensor (intrinsic definition) , proton , computational chemistry , phenol , rayleigh scattering , chemistry , molecular physics , materials science , atomic physics , physics , organic chemistry , mathematics , optics , quantum mechanics , polarizability , pure mathematics
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.