Quantum chemical determination of geometric configuration of NO2NH2, NO2N(CH3)2, AND (NO2)NCH3 molecules

  • K. Ya. Burshtein
  • I. N. Fundyler
Brief Communications
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Conclusions

  1. 1.

    Employing the semiempirical CNDO-BW method, the angle of exit from a plane can be estimated in the molecules NO2NH2 (I), NO2N(CH3)2 (II), and (NO2)2NCH3 (III).

     
  2. 2.

    The inversion barriers of molecules (I) (6.5 kcal/mole) and (III) (3.5 kcal/mole), and the barriers of rotation around the N-N bond of molecules (I) (2.5 kcal/mole) and (II) (8 kcal/mole), were calculated.

     
  3. 3.

    The most stable conformation in the (NO2)NCH3 molecule arises when the angle of rotation of both nitro groups is 45–50°C.

     

Keywords

Quantum Chemical Nitro Group Geometric Configuration Stable Conformation Chemical Determination 

Literature cited

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Copyright information

© Consultants Bureau 1974

Authors and Affiliations

  • K. Ya. Burshtein
    • 1
  • I. N. Fundyler
    • 1
  1. 1.N. D. Zelinskii Institute of Organic ChemistryAcademy of Sciences of the USSRMoscow

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