Surov O.V.

SPECTRAL CHARACTERISTICS OF CONFORMATION ISOMERS OF MESO-OCTAMETHYL-CALIX(4)PYRROLE BASED ON QUANTUM-CHEMICAL CALCULATIONS

The structure optimization and calculation of electronic absorption spectra of meso-octa-methylcalix(4)pyrrole conformers was performed by density- functional theory using hybrid B3LYP functional in cc-pVTZ basis set of Gaussian 09 package. Analysis of experimental UV-Vis spectra of solutions of calix(4)pyrrole was carried out in various solvents. The conclusion on the existence of a dynamic equilibrium between conformers in solutions of meso-octamethylcalix(4)pyrrole was made.

Key words: calix(4)pyrrole, conformational analysis, solutions, supramolecular interactions

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2016, Т. 59, № 5, Стр. 30-36