PHENOMENOLOGY OF MULTICENTER INTERMOLECULAR INTERACTIONS IN THE CORE OF MACROHETEROCYCLIC COMPOUNDS

UDC 535.34+541.65

 

Kruk Mikalai Mikalaevich − DSc (Physics and Mathematics), Professor, Head of the Department of Physics. Belarusian State Technological University (13a, Sverdlova str., 220006, Minsk, Republic of Belarus). E-mail: m.kruk@belstu.by

 

DOI: https://doi.org/ 10.52065/2520-6141-2023-272-2-6 (In Russian).

 

Key words: macroheterocycle, reaction center, intermolecular interactions, hydrogen bond.

 

For citation: Kruk M. M. Phenomenology of multicenter intermolecular interactions in the core of macroheterocyclic compounds. Proceedings of BSTU, issue 3, Physics and Mathematics. Informatics, 2023, no. 2 (272), pp. 34–39. DOI: 10.52065/2520-6141-2023-272-2-6 (In Russian).

 

Abstract

The paper presents a phenomenological consideration of the factors that determine the multicenter nature of intermolecular interactions in the core of macroheterocyclic compounds, which differ in the structure of the macrocycle and the architecture of its peripheral substitution, in the condensed phase. It is noted that the asymmetry of the molecular structure makes the main contribution to the difference in the reactivity of centers of the same type. It was substantiated that state of the molecular system can be described with the function which takes into account the nonequivalence of reaction centers and the interaction between them. To describe the state of the core of the corrole macrocycle, a multicenter twoparameter model, which takes into account the possibility of participation of each of the reaction centers in two processes - protonation and deprotonation, was proposed and successfully tested.

 

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25.05.2023