Synthesis and physical properties of new 1,6-diazabicyclo[4.1.0]heptanes: quantum-chemistry calculations and crystal structures simulations Научная публикация
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Chemical Physics
ISSN: 0301-0104 |
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| Вых. Данные | Год: 2024, Том: 579, Номер статьи : 112187, Страниц : DOI: 10.1016/j.chemphys.2024.112187 | ||
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Реферат:
Nine new 1,6-diazabicyclo[4.1.0]heptanes with alkyl substituents in position 7 were synthesized for the first time. The compounds were characterized by NMR and mass spectrometry, their densities were measured, and X-ray diffraction data were obtained for compounds 8, 12 and 13. The structure of conformers for 1,6-diazabicyclo[4.1.0]heptanes was studied using quantum chemistry methods. Crystal packings for 25 different compounds of the class 1,6-diazabicyclo[4.1.0]heptanes and 1,5-diazabicyclo[3.1.0]hexanes were modeled based on the Atom-Atom potential method. The enthalpies of formation and combustion of 1,6-diazabicyclo[4.1.0]heptanes and 1,5-diazabicyclo[3.1.0]hexanes are estimated and compared with their naphthenic analogs.
Библиографическая ссылка:
Kuznetsov V.V.
, Khakimov D.V.
, Samigullina A.I.
, Dmitrenok A.S.
Synthesis and physical properties of new 1,6-diazabicyclo[4.1.0]heptanes: quantum-chemistry calculations and crystal structures simulations
Chemical Physics. 2024. V.579. 112187 . DOI: 10.1016/j.chemphys.2024.112187 WOS Scopus OpenAlex
Synthesis and physical properties of new 1,6-diazabicyclo[4.1.0]heptanes: quantum-chemistry calculations and crystal structures simulations
Chemical Physics. 2024. V.579. 112187 . DOI: 10.1016/j.chemphys.2024.112187 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:001156451000001 |
| Scopus: | 2-s2.0-85182558553 |
| OpenAlex: | W4390685993 |