Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2013 год, номер 3

INVESTIGATION OF CORRELATION BETWEEN IMPACT SENSITIVITIES AND BOND DISSOCIATION ENERGIES IN BENZENOID NITRO COMPOUNDS

X.-H. Li1,2, D.-F. Han3, X.-Z. Zhang4
1College of Physics and Engineering, Henan University of Science and Technology, Luoyang, China
lorna639@126.com
2Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology
3Mathematics and Physics Department, Luoyang Institute of Science and Technology, Luoyang, China
4College of Physics and Information Engineering, Henan Normal University, Xinxiang, China
Ключевые слова: density functional theory, bond dissociation energies (BDEs), benzenoid nitro molecules, impact sensitivity
Страницы: 447-452
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

The geometries of ten benzenoid energetic materials are fully optimized by employing B3LYP and B3P86 methods with the 6-31G** basis set. Bond dissociation energies (BDEs) for the removal of the NO2 group in benzenoid molecules are calculated at the same level. The calculation results show that the insertion of an electron withdrawing group increases the stability of the molecules, while the insertion of an electron donating group reduces the stability of the molecules. In addition, the relationship between the impact sensitivities and the weakest BDE values is examined. There exists a good linear correlation between the impact sensitivity and the ratio of the BDE value to the molecular total energy.