Structural Response of Diiodobutenyl-bis-Thioquinolinium Triiodide to High Pressure and Theoretical Study of Mechanical Properties | Sciact - CRIS-system of Boreskov Institute of Catalysis

Structural Response of Diiodobutenyl-bis-Thioquinolinium Triiodide to High Pressure and Theoretical Study of Mechanical Properties Full article

Journal

CrystEngComm
ISSN: 1466-8033

Output data

Year: 2025, DOI: 10.1039/d5ce00638d

Tags

polyiodides, high pressure, Raman spectroscopy, noncovalent interactions, proton disorder, Brillouin scattering, elastic moduli anisotropy

Authors

Yushina I.D. ¹ , Matveychuk Yu.V. ¹ , Bogdanov N.E. ² , Adichtchev S.V. ³ , Krylov A.S. ⁴ , Stash A.I. ⁵ , Boldyreva E.V. ² , Bartashevich E.V. ¹

Affiliations

1	South Ural State University, SEC Nanotechnology. 454080, Lenin avenue, 76, Chelyabinsk, Russia
2	Novosibirsk State University, 630090, Novosibirsk, Russia
3	Institute of Automation and Electrometry SB RAS, Koptyug Avenue 1, 630090 Novosibirsk, Russia
4	Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
5	Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow 119334, Russia

The response of diiodobutenyl-bis-thioquinolinium triiodide crystal structure to hydrostatic compression from 1 atm. to 4 GPa and mechanical stress was studied using experimental techniques (Raman and Brillouin spectroscopy, single-crystal X-ray diffraction) and periodic DFT modeling. A phase transformation above 2.5(1) GPa manifested itself by abrupt changes in the unit cell parameters and nonmerohedrical twinning. The changes in the band positions in the low-wavenumber region of Raman spectra were attributed to a change in the bridging hydrogen position in the N…H…N fragment and to the changes in the anion. The DFT modeling of crystal structure on compression revealed the changes in the structural fragments that can explain why a high-pressure phase transition takes place.

Yushina I.D. , Matveychuk Y.V. , Bogdanov N.E. , Adichtchev S.V. , Krylov A.S. , Stash A.I. , Boldyreva E.V. , Bartashevich E.V.
Structural Response of Diiodobutenyl-bis-Thioquinolinium Triiodide to High Pressure and Theoretical Study of Mechanical Properties
CrystEngComm. 2025. DOI: 10.1039/d5ce00638d WOS OpenAlex

Submitted:	Jun 23, 2025
Accepted:	Aug 16, 2025
Published online:	Aug 18, 2025

Web of science:	WOS:001566299600001
OpenAlex:	W4413279206

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