Synthesis, spectroscopic investigations, and computational study of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy)-3-methoxybenzaldehyde
- Авторы: Kanaani A.1, Ajloo D.1, Kiyani H.1, Vakili M.2, Farahani M.1, Amiri M.1,3
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Учреждения:
- School of Chemistry
- Department of Chemistry
- Faculty of Chemistry
- Выпуск: Том 121, № 2 (2016)
- Страницы: 246-252
- Раздел: Condensed-Matter Spectroscopy
- URL: https://ogarev-online.ru/0030-400X/article/view/164953
- DOI: https://doi.org/10.1134/S0030400X16080038
- ID: 164953
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Аннотация
4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy)-3-methoxybenzaldehyde has been synthesized in an attempt to obtain a new photochromic compound. The optimized molecular structure, mole fractions of title compound in trans and ana forms have been investigated. UV-visible spectra of the compound were also recorded. Upon irradiation with 300 nm light, the camel solid turned orange, in which a visible absorption band was observed at 475 nm. The electronic properties, such as HOMO, LUMO and band gap energies were obtained by the time-dependent DFT (TD-DFT) approach. The predicted nonlinear optical properties of the title compound are much greater than those of urea. Transition structures were calculated by QST3 and IRC methods which yielded the potential energy surface and activation energy.
Об авторах
Ayoub Kanaani
School of Chemistry
Email: ajloo@du.ac.ir
Иран, Damghan, 36715-364
Davood Ajloo
School of Chemistry
Автор, ответственный за переписку.
Email: ajloo@du.ac.ir
Иран, Damghan, 36715-364
Hamzeh Kiyani
School of Chemistry
Email: ajloo@du.ac.ir
Иран, Damghan, 36715-364
Mohamad Vakili
Department of Chemistry
Email: ajloo@du.ac.ir
Иран, Mashhad, 91775-1436
Mahnaz Farahani
School of Chemistry
Email: ajloo@du.ac.ir
Иран, Damghan, 36715-364
Majid Amiri
School of Chemistry; Faculty of Chemistry
Email: ajloo@du.ac.ir
Иран, Damghan, 36715-364; Semnan
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