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Ab initio calculations of the structure and harmonic force fields for the amine forms of dinitramine and methyldinitramine. Vibrational spectra and their interpretation using a scaling procedure

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Abstract

Ab initio geometries and vibrational spectra have been calculated for the amine structures of dinitramine and methyldinitramine, HN(NO2)2 and CH3N(NO2)2. It is shown at the RHF and MP2 levels with the use of the 6-31G* and 6-31G** basis sets that these molecules have different symmetries in their equilibrium states,C sandC 1 respectively. The quantum chemical RHF/6-31G* force fields were scaled with the set of transferable factors previously obtained by the authors to assign the available experimental vibrational bands and predict the positions of bands for the unmeasured spectral regions. Some common patterns of the geometrical parameters, vibrational spectra, and force fields of the simplest nitramines are discussed.

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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2135–2147, November, 1995.

The authors are grateful to the Russian Foundation for Basic Research (Project No. 93-03-4410) and to the International Science Foundation (Grant No. MQXOOO) for financial support of works fulfilled at the Department of Chemistry, M. V. Lomonosov Moscow State University. The authors also acknowledge the support of the Scientific Technical Program “Universities of Russia.”

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Khaikin, L.S., Grikina, O.E., Shlyapochnikov, V.A. et al. Ab initio calculations of the structure and harmonic force fields for the amine forms of dinitramine and methyldinitramine. Vibrational spectra and their interpretation using a scaling procedure. Russ Chem Bull 44, 2039–2052 (1995). https://doi.org/10.1007/BF00696702

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Key words

  • dinitramines
  • quantum chemistry
  • molecular structures
  • force fields
  • vibrational spectra