Computational study of nonlinear optical properties of benzoxazoles exhibiting excited state proton transfer | Zendy

Y. Syetov | Zendy

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Computational 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.

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