Intermolecular interactions in the crystalline structure of some polyhalogenated Di- And triamino Pyridines: Spectroscopical perspectives.

Autor: Benassi E; Novosibirsk State University, Pirogova ul. 2, Novosibirsk, 630090, Russia. Electronic address: ebenassi3@gmail.com., Vaganova T; Vorozhtsov Novosibirsk Institute of Organic Chemistry SB RAS, Lavrentyev Prospekt 9, Novosibirsk, 630090, Russia., Malykhin E; Vorozhtsov Novosibirsk Institute of Organic Chemistry SB RAS, Lavrentyev Prospekt 9, Novosibirsk, 630090, Russia., Gatilov Y; Vorozhtsov Novosibirsk Institute of Organic Chemistry SB RAS, Lavrentyev Prospekt 9, Novosibirsk, 630090, Russia., Nurtay L; Department of Chemistry, School of Sciences and Humanities, Nazarbayev University, Qabanbay Batyr 53, Nursultan, 010000, Kazakhstan., Fan H; Department of Chemistry, School of Sciences and Humanities, Nazarbayev University, Qabanbay Batyr 53, Nursultan, 010000, Kazakhstan.
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2022 Nov 15; Vol. 281, pp. 121632. Date of Electronic Publication: 2022 Jul 16.
DOI: 10.1016/j.saa.2022.121632
Abstrakt: 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. RNM 1 , RNM 3 and RNM 7 ) 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 RNM 3 (2) in IR spectra and the peak gap between RNM 1 and RNM 2 in Raman spectra.
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Databáze: MEDLINE
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