Computer Generation of Caged Frameworks which can be used as synthons for creating high‐energetic materials Научная публикация
| Журнал |
Propellants, Explosives, Pyrotechnics
ISSN: 0721-3115 , E-ISSN: 1521-4087 |
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| Вых. Данные | Год: 1994, Том: 19, Номер: 6, Страницы: 286-289 Страниц : 4 DOI: 10.1002/prep.19940190603 | ||
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Реферат:
A methodology for computer-assisted generation of novel highenergetic compounds with the given gross formula is described. On the first step, structures are generated as graphs in the form of connectivity matrices, using the GEM program. Each of these graphs is input into the MOLGEO program, yielding a number of possible stereoisomers in the form of 3D structures. Subsequent optimization by MM2 allowed to evaluate the precise molecular geometry and the enthalpy of formation. On the basis of these data, it is possible to estimate the energy content and the crystal density of the corresponding molecular crystals for each of the structures and. therefore, to evaluate their suitability for practical purposes.
Библиографическая ссылка:
Pivina T.S.
, Molchanova M.S.
, Shcherbukhin V.V.
, Zefirov N.S.
Computer Generation of Caged Frameworks which can be used as synthons for creating high‐energetic materials
Propellants, Explosives, Pyrotechnics. 1994. V.19. N6. P.286-289. DOI: 10.1002/prep.19940190603 WOS Scopus OpenAlex
Computer Generation of Caged Frameworks which can be used as synthons for creating high‐energetic materials
Propellants, Explosives, Pyrotechnics. 1994. V.19. N6. P.286-289. DOI: 10.1002/prep.19940190603 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:A1994QH11100002 |
| Scopus: | 2-s2.0-85013366978 |
| OpenAlex: | W2153836556 |