Iodonium polyiodide crystals in the framework of periodic calculations with localized atomic basis sets

Iodonium polyiodide crystals in the framework of periodic calculations with localized atomic basis sets

Автор: Yushina I.D., Bartashevich E.V.

Журнал: Вестник Южно-Уральского государственного университета. Серия: Химия @vestnik-susu-chemistry

Рубрика: Физическая химия

Статья в выпуске: 4 т.12, 2020 года.

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Methodological features of the crystal structure modeling for compounds with three-center halogen bond formed by two electron donors S-I+-S in polyiodide crystals were considered within the framework of periodic calculations based on localized atomic orbitals. The analysis of applying the different basis sets, effective core potentials, density functional theory functionals, and Grimme dispersion corrections revealed their effect on the geometric, electronic and vibrational properties obtained in calculations. Distribution of S-I bond lengths in S-I+-S fragment was analyzed. The effect of hybrid functional was demonstrated in the significant elongation of S-I distance. The treatment of dispersion interactions via Grimme approach did not significantly influence obtained results. The calculated vibration modes in medium wavenumber region of characteristic cationic stretching vibrations were validated according to experimental Raman spectra and were found to be in good agreement for C-N, C-C and C=S stretching vibrations. Small-core effective potential was shown to be effective for representation of bond lengths in S-I+-S fragment and gave reasonable results for vibrational data for cationic stretching vibrations. Taking into account relativistic effect on the level of basis set led to fine reproducibility of S-I bond lengths although in polyiodides of complex structure it should be treated with caution due to possible incorrect representation of interanionic distances.

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Iodonium salt, three-center halogen bond, periodic dft calculations, localized atomic basis set, polyiodide, raman spectroscopy

Короткий адрес: https://sciup.org/147234265

IDR: 147234265   |   DOI: 10.14529/chem200407

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