PROGNOZ PARAMETROV CHUVSTVITEL'NOSTI ENERGONASYSCHENNYH VESCHESTV S ISPOL'ZOVANIEM KLASTERNYH MODELEY
Abstract and keywords
Abstract (English):
In this article the quantum-chemical calculations using cluster models that take into account intra-and intermolecular interactions, as well as to bind the values of certain molecular descriptors that allow for their use in predicting the sensitivity of different polymorphs of powersaturated substances was conducted.

Keywords:
чувствительность, квантово-химические расчеты, молекулярный кластер, sensitivity, quantum-chemical calculations, molecular cluster
References

1. Badretdinova, L.H. Kvantovo-himicheskie modeli prognozirovaniya chuvstvitel'nosti k udaru polinitrosoedineniy / L.H. Badretdinova, A.N. Anisimov, D.A. Hadieva, V.Ya. Bazotov // Vestnik KGTU - Kazan', 2014. - T.17, №7, S. 26.

2. Dewar, M. AM1: a new general purpose quantum mechanical molecular model / M. Dewar // J. Am. Chem. Soc. - 1985. - V.107, № 5. - P. 3902-3909.

3. Anisimov A.N. Malochuvstvitel'nye vzryvchatye kompozicii s himicheski aktivnymi dobavkami: dis. …. kand. tehn. nauk / A.N. Anisimov. - M.: 2008. - 176 s.

4. Milliken, R. // Chem. Phys. - 1955. - №23. - R. 1833.

5. Afanas'ev G.T. Termohimicheskie i vzryvchatye svoystva triaminotrinitrobenzola i diaminodinitroetilena / G.T. Afanas'ev, K.P. Lebedev, Yu.I. Matyushin i dr. // Himicheskaya fizika. - 2003, - Tom 22, № 126. - S. 38-43.

6. Anisimov, A.N. Prognozirovanie chuvstvitel'nosti k udaru polinitrosoedineniy s ispol'zovaniem molekulyarnyh deskriptorov / A.N. Anisimov, V.Ya. Bazotov, D.V. Andreev // Vestnik KGTU. - 2008. - №3.

7. Chaoyang, Z. Theoretical Investigation of the Relationship between Impact Sensitivity and the Charges of the Nitro Group in Nitro Compounds / Z. Chaoyang // J. Energ. Mat. - 2005. - №23. - P. 107-119.

8. Badretdinova L.H. Uchet klasternogo vzaimodeystviya v kvantovo-himicheskih modelyah prognozirovaniya chuvstvitel'nosti energeticheskih materialov / L.H. Badretdinova, I.D. Ahmadiev, A.N. Anisimov, V.Ya. Bazotov // Ispol'zovanie sinhrotronnogo izlucheniya: tez. dokl. Vserossiyskoy molodezhnoy konf. - Novosibirsk: IYaF SO RAN, 2012. - S. 21.

9. Rayhardt, K. Rastvoriteli i effekty sredy v organicheskoy himii / K. Rayhardt; per. s angl. - M.: Mir, 1991. - 763 s.

Login or Create
* Forgot password?