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- W2043965394 abstract "Time dependent density functional (TD-DFT) calculations were performed on 1,3-benzoxazole and substituted benzoxazoles using the B3LYP functional and the 6-31+G(d) basis sets. The geometry of the S0 and S1 singlet ground and excited states were optimized in gas phase, toluene and methanol using B3LYP/6-31+G(d) y CIS/6-31+G(d) methods, respectively, and the vertical π → π* absorption largest wavelength transitions were determined. Several global molecular descriptors were considered such as the hardness, chemical potential, electronegativity and the dipole moment for each molecule and was determined the influence that has, about the values of these descriptors, the alteration of the main molecular chain of an initial structure (1,3 not substituted Benzoxazole). Generally, the predicted spectra are in agreement with the experimental data." @default.
- W2043965394 created "2016-06-24" @default.
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- W2043965394 date "2011-01-01" @default.
- W2043965394 modified "2023-09-26" @default.
- W2043965394 title "Time dependent density functional study of the absorption spectra of 1,3-benzoxazole and three substituted benzoxazole in gas phase and liquid phase" @default.
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- W2043965394 doi "https://doi.org/10.1088/1742-6596/274/1/012100" @default.
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