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Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme

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Abstract

Heats of formation (∆H f ) of various nitro-substituted azoles were predicted by Gaussian-4 MP2 combining with systematic fragmentation method (SFM), G4MP2-SFM. The overall mean absolute deviations and root-mean-square deviations of the particular opt-G4SFM(1,2) scheme are 2.0 and 2.6 kcal/mol, respectively, on the predictions of 48 molecules. Overall, each additional nitrogen in the azole ring increases ∆H f by 10–30 kcal/mol. While the effect of the NO2 substitution to carbon (NO2(C)) is minor, that to nitrogen (NO2(N)) increases ∆H f by 15–32 kcal/mol. In addition, we found that second-neighbor contribution is also significant for nonbonding interactions between NO2 groups, which increase ∆H f by 3–4 kcal/mol.

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Acknowledgments

This work was supported by the Agency for Defense Development and by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) (Nos. 2007-0056341 and 2012-0004812).

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Authors and Affiliations

  1. Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Taegu, 702-701, South Korea

    Md Al Mamunur Rashid & Cheol Ho Choi

  2. Institute of Defense Advanced Technology Research, Agency for Defense Development (ADD), Daejeon, South Korea

    Soo Gyeong Cho

  3. Department of Chemical Engineering Education, Chungnam National University, Daejeon, 305-764, South Korea

    Tae Hoon Choi

Authors
  1. Md Al Mamunur Rashid
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  2. Soo Gyeong Cho
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  3. Tae Hoon Choi
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  4. Cheol Ho Choi
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Correspondence to Soo Gyeong Cho, Tae Hoon Choi or Cheol Ho Choi.

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Rashid, M.A.M., Cho, S.G., Choi, T.H. et al. Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme. Theor Chem Acc 134, 126 (2015). https://doi.org/10.1007/s00214-015-1733-4

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