Vibrational spectra of trinitromethane derivatives |
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| Authors: | Shlyapochnikov V. A. Levchenkov D. V. Kharitonkin A. B. |
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| Affiliation: | (1) N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991 Moscow, Russian Federation |
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| Abstract: | Spectroscopic parameters of trinitromethane derivatives RC(NO2)3 (R = F, Cl, Br, I, NC, NF2, N3) were determined. Vibrational frequencies and modes were calculated and the assignment of experimental spectra was performed. Spectral features due to the mutual influence of the C(NO2)3 group and other atomic groups and particular atoms were revealed. |
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| Keywords: | trinitromethane derivatives ab initio quantum-chemical calculations density functional calculations force fields vibrational spectra normal coordinate analysis |
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