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- W2069120552 endingPage "105" @default.
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- W2069120552 abstract "The geometry of the o-aminobenzoic acid (anthranilic acid) molecule in two stable conformations was obtained with the AM1 semiempirical method. All geometric parameters, torsional angles included, were fully optimized by means of a quantum mechanic program package. The frequency and intensity of the vibrational bands were calculated and related to the IR and Raman spectra through several scaling coefficients used to improve the theoretical spectra. The total atomic charges, electron density, dipole moment and several thermodynamic and structural parameters were also computed." @default.
- W2069120552 created "2016-06-24" @default.
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- W2069120552 date "1993-10-01" @default.
- W2069120552 modified "2023-09-30" @default.
- W2069120552 title "Structure and spectral characteristics of o-aminobenzoic acid by AM1" @default.
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- W2069120552 doi "https://doi.org/10.1016/0924-2031(93)87026-p" @default.
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