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- W2000807164 abstract "The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-amino-5-bromo-6-methyl-4-pyrimidinol (ABrMP) were recorded in the region 4000–400 and 3500–100 cm−1, respectively. The conformational stability, geometrical structure, vibrational frequencies, infrared intensities and Raman activities were carried out by DFT (B3LYP and LSDA) methods with 6-311++G(d,p) basis set. The calculated results show good agreement with observed spectra. The charge delocalization have been analyzed using NBO analysis by LSDA/6-311++G(d,p) level of theory. The NLO properties (μ, α0, Δα, β0 and βvec) have been computed quantum mechanically. The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The solvent effects have been calculated using TD-DFT and the results are in good agreement with experimental measurements. The other molecular properties like Mulliken population analysis, electrostatic potential (ESP) and thermodynamic properties of the title compound at the different temperatures have been calculated." @default.
- W2000807164 created "2016-06-24" @default.
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- W2000807164 date "2015-04-01" @default.
- W2000807164 modified "2023-09-25" @default.
- W2000807164 title "Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods" @default.
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- W2000807164 doi "https://doi.org/10.1016/j.saa.2014.12.017" @default.
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