Theoretical modeling of two-photon absorption of benzoxazoles exhibiting excited state proton transfer
Journal Title: Journal of Physics and Electronics - Year 2018, Vol 26, Issue 2
Abstract
Two-photon absorption spectra of 2-(2'-hydroxyphenyl)benzoxazole, 2,5-bis(2-benzoxazolyl)phenol and 2,5-bis(2-benzoxazolyl)hydroquinone are modeled by time-dependent density functional theory calculations. In contrast to the linear absorption, where the transitions to the two lowest excited states are leading, the two-photon absorption cross sections are significant for the transitions to higher states which are weak in one-photon absorption spectra. The 2,5-bis(2-benzoxazolyl)phenol and 2,5-bis(2-benzoxazolyl)hydroquinone demonstrate the maximum cross section of about ten times larger than that of 2-(2'-hydroxyphenyl)benzoxazole. The largest value of the cross section is calculated for 2,5-bis(2- benzoxazolyl)hydroquinone to be about 1500 units of Goeppert-Mayer for excitation at 600 nm.
Authors and Affiliations
Y. Syetov
Keywords
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- EP ID EP631725
- DOI 10.15421/331824
- Views 145
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