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- W2034663211 abstract "Semi-empirical PM3 and ab initio calculations were performed at the Hartree–Fock level of theory on nitrobenzene. Several basis sets were used and some calculations were performed within a density functional theory (DFT) using the B3LYP hybrid functional. The theoretically predicted NO2 group harmonic frequencies of nitrobenzene in the gas phase and solutions of low and high polarity using a dielectric continuum model were compared with the corresponding experimental FT-IR data. The results of these theoretical and experimental studies could provide deeper insight into the nature of the local structure of liquid nitrobenzene." @default.
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- W2034663211 date "1999-05-01" @default.
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- W2034663211 title "Molecular orbital studies of harmonic vibrations of nitrobenzene in the gas phase and solution using semi-empirical, ab initio and density functional theory calculations" @default.
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- W2034663211 doi "https://doi.org/10.1016/s0022-2860(98)00935-1" @default.
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