Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds

Crystal and electronic structure of thiazolium pentaiodide: an experimental and theoretical study of covalent and non-covalent bonds Full article

Journal

Structural Chemistry
ISSN: 1572-9001 , E-ISSN: 1040-0400

Output data

Year: 2023, Volume: 34, Pages: 1557–1564 Pages count : DOI: 10.1007/s11224-022-02097-6

Authors

Shestimerova T.A. ¹ , Andreev I.A. ² , Ratmanova N.K. ² , Trushkov I.V. ^2,3 , Kuznetsov A.N. ¹ , Shevelkov A.V. ¹

Affiliations

1	Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3 119991, Moscow, Russia
2	Dmitry Rogachev National Medical Research Center of Pediatric Hematology, Oncology and Immunology, Samory Mashela st. 1, 117997 Moscow, Russia
3	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky pr. 47, 119334 Moscow, Russia

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.

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

Web of science:	WOS:000943944700001
Scopus:	2-s2.0-85149341235
OpenAlex:	W4323318141

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