KVANTOVO-HIMICHESKIE MODELI PROGNOZIROVANIYA CHUVSTVITEL'NOSTI K UDARU POLINITROSOEDINENIY
Abstract and keywords
Abstract (English):
The review of modern methods to predict the sensitivity of energy-materials based on quantum-chemical calculations, the values of specific binding molecular descriptors, such as the charge on the nitro group, the energies of molecular orbitals in molecules and clusters of energy-materials, with their sensitivity to the effects of shock character was discovered.

Keywords:
чувствительность к удару, квантово-химические модели, полинитросоединения, sensitivity to impact, quantum-chemical model, polynitrocompounds
References

1. Belik A.V. Raschet chuvstvitel'nosti organicheskih veschestv k udaru / A.V. Belik, V.A. Potemkin, S.N. Sluka // FGV. - 1999. - №5. - S.107-112.

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

3. Kamlet, M. Svyaz' mezhdu chuvstvitel'nost'yu k udaru i strukturoy polinitroalifaticheskih organicheskih vzryvchatyh veschestv / M. Kamlet // Detonaciya i vzryvchatye materialy. - 1981. - №1. - S. 142-159.

4. Murrey J. S. // Chem. Phys. Len. - 1990. - № 168. - P. 135.

5. Rice B.M. // J. Phys. Chem. - 2002. - №106 (A). - R. 1770.

6. Burshteyn K.Ya. Kvantovohimicheskie raschety v organicheskoy himii i molekulyarnoy spektroskopii / K.Ya.Burshteyn, P.P. Shorygin - M.: Nauka, 1989. - 104 s

7. 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.

8. Dewar, M. Ground states of molecules. 38. The MNDO method. Applications and parameters / M. Dewar, W. Thiel // J. Am. Chem. Soc. - 1977. - V.99, № 15. - P. 4899-4907.

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

10. Stewart, J. Optimization of parameters for semiempirical methods I. Method / J. Stewart // J. Comput. Chem. - 1989. - V.10, № 2. - P. 20-220.

11. Badretdinova, L.H. Analiz chuvstvitel'nosti k udaru nitro-piridinov i ih benzol'nyh analogov s pomosch'yu metoda AM1 / L.H. Badretdinova, A.N. Anisimov, R.Z. Gil'manov, V.Ya. Bazotov // Vestnik KGTU - Kazan', 2012. - T.15, №6, S. 33-34.

Login or Create
* Forgot password?