Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds Научная публикация
| Журнал |
Structural Chemistry
ISSN: 1572-9001 , E-ISSN: 1040-0400 |
||||||
|---|---|---|---|---|---|---|---|
| Вых. Данные | Год: 2023, Том: 34, Страницы: 1557–1564 Страниц : DOI: 10.1007/s11224-022-02097-6 | ||||||
| Авторы |
|
||||||
| Организации |
|
Реферат:
Crystal and electronic structures of a newly synthesized thiazolium pentaiodide, C3H4NS(I5), were examined in detail. The title pentaiodide crystallizes in the monoclinic space group P21/m with the unit cell volume of 1289.27(6) Å3. Its crystal structure features branched pentaiodide chains composed of alternating I3− and I2 building units, whereas the chains are further linked into a 3D array by thiazolium cations with the help of (N)H⋅⋅⋅I and S⋅⋅⋅I bonds. The electronic structure and bonding assessed by DFT calculations show that covalent interactions within the I2 and I3− units are supplemented by non-covalent (N)H⋅⋅⋅I and S⋅⋅⋅I interactions, which were revealed by the electron localization function and reduced density gradient analyses.
Библиографическая ссылка:
Shestimerova T.A.
, Andreev I.A.
, Ratmanova N.K.
, Trushkov I.V.
, Kuznetsov A.N.
, Shevelkov A.V.
Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds
Structural Chemistry. 2023. V.34. P.1557–1564. DOI: 10.1007/s11224-022-02097-6 WOS Scopus OpenAlex
Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds
Structural Chemistry. 2023. V.34. P.1557–1564. DOI: 10.1007/s11224-022-02097-6 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000943944700001 |
| Scopus: | 2-s2.0-85149341235 |
| OpenAlex: | W4323318141 |