Structure and vibrational spectra of mononitroalkanes |
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| Authors: | Shlyapochnikov V. A. Khrapkovskii G. M. Shamov A. G. |
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| Affiliation: | (1) Russian Academy of Sciences, N. D. Zelinsky Institute of Organic Chemistry, 47 Leninsky prosp., 119991 Moscow, Russian Federation;(2) Kazan State University, 68 ul. K. Marksa, 420015 Kazan, Russian Federation |
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| Abstract: | ![]()
Structures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different methods (RHF, MP2, and B3LYP) and basis sets for estimation of the structures and spectra were studied. |
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| Keywords: | mononitroalkanes quantum chemistry molecular structure force fields vibrational spectra |
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