Structure and complexation energy of benzotrifuroxan–benzene molecular complex Научная публикация
| Журнал |
Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436 |
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| Вых. Данные | Год: 2021, Том: 31, Номер: 2, Страницы: 197-200 Страниц : 4 DOI: 10.1016/j.mencom.2021.03.017 | ||
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Реферат:
Based on a combination of quantum chemistry and atom–atom potentials methods, we developed a technique for modeling the structure and estimating the complexation energy of a binary organic complex in gas and crystal phases. The efficiency of this technique was illustrated by an example of the benzotrifuroxan–benzene molecular complex. For both phases, the same molecular binary structure (π-stacking) was obtained with a parallel arrangement of the planes of BTF and benzene molecules and complexation energies of −11.9 and −11.7 kcal mol−1 for a gas phase and a crystal cluster, respectively.
Библиографическая ссылка:
Khakimov D.V.
, Nesterov I.D.
, Pivina T.S.
Structure and complexation energy of benzotrifuroxan–benzene molecular complex
Mendeleev Communications. 2021. V.31. N2. P.197-200. DOI: 10.1016/j.mencom.2021.03.017 WOS Scopus OpenAlex
Structure and complexation energy of benzotrifuroxan–benzene molecular complex
Mendeleev Communications. 2021. V.31. N2. P.197-200. DOI: 10.1016/j.mencom.2021.03.017 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000635839800017 |
| Scopus: | 2-s2.0-85104936691 |
| OpenAlex: | W3145677782 |