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Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bondsстатья
- Авторы: Shestimerova Tatiana A., Andreev Ivan A., Ratmanova Nina K., Trushkov Igor V., Kuznetsov Alexey N., Shevelkov Andrei V.
- Журнал: Structural Chemistry
- Год издания: 2023
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- DOI: 10.1007/s11224-022-02097-6
- Аннотация: Crystal and electronic structures of a newly synthesized thiazolium pentaiodide, C3H4NS(I5), were examined in detail. Thetitle pentaiodide crystallizes in the monoclinic space group P21/m with the unit cell volume of 1289.27(6) Å3. Its crystal structurefeatures branched pentaiodide chains composed of alternating I3− and I2building units, whereas the chains are furtherlinked into a 3D array by thiazolium cations with the help of (N)H⋅⋅⋅I and S⋅⋅⋅I bonds. The electronic structure and bondingassessed by DFT calculations show that covalent interactions within the I2and 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.
- Добавил в систему: Кузнецов Алексей Николаевич