Реферат: Highlights • 6 polyhalogenated di-/triaminopyridines synthesised and structurally characterised. • Synthons studied by means of vibrational spectroscopies and calculations. • Distinctive features of supramolecular interactions in spectra of solid samples. • Quantitative correlations among dimerisation energies, ring structure and spectra. Abstract Supramolecular synthon is identified as a unit and provides important structural and energetic information in the study of organic crystals. However, the direct estimation of the supramolecular interaction remains challenging. In the present work six polyhalogenated di– or triamino pyridines were synthesised, their crystalline structure was characterised, and corresponding supramolecular synthons were studied using a combination of quantum mechanical calculations and FT–IR and Raman spectroscopy. Some distinctive features were identified especially for three vibrational normal modes (RNMs) related to the pyridine ring (viz. RNM1, RNM3 and RNM7) in the vibrational spectra (FT–IR and Raman) of the solid samples, which are due to the supramolecular interactions, hydrogen bond (hb) in particular, according to the quantum mechanical calculations. The comparison between the IR and Raman spectra of experimental and simulated results indicates that the adjacent intermolecular hydrogen bonds between two same molecules extensively exist in the solid samples. Moreover, some quantitative correlation was established among the dimerisation energies for hb dimers (hb1 dimers for compounds 1 and 2), the ring structure defined by the distribution of the substituents and quantitative characteristics of the vibrational spectra, for instance, the splitting magnitudes for RNM3(2) in IR spectra and the peak gap between RNM1 and RNM2 in Raman spectra.

Библиографическая ссылка: Benassi E. , Vaganova T. , Malykhin E. , Gatilov Y. , Nurtay L. , Fan H.
Intermolecular interactions in the crystalline structure of some polyhalogenated Di– And triamino Pyridines: Spectroscopical perspectives
Spectrochimica Acta, Part A. 2022. V.281. 121632 . DOI: 10.1016/j.saa.2022.121632 WOS Scopus РИНЦ

Даты:

Поступила в редакцию:	4 мая 2022 г.
Принята к публикации:	12 июл. 2022 г.
Опубликована online:	16 июл. 2022 г.

Идентификаторы:

Web of science	WOS:000831819900004
Scopus	2-s2.0-85134699915
РИНЦ	56824990
OpenAlex	W4285680009

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