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2019•Journal of Physics and ElectronicsOpen access

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

Y. Syetov

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Abstract

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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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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Available abstract

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.

Key concepts: Hyperpolarizability, Benzoxazole, Excited state, Molecule, Density functional theory, Tensor (intrinsic definition), Proton, Computational chemistry

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