<i>n</i>-(chlorodimethylsilyl)methylated derivatives of <i>N</i>,<i>N</i>′-propyleneurea. ir spectra analysis and quantum-chemical calculations

Abstract

The IR spectra of N -silylmethylated derivatives of N , N ′-propyleneurea in solvents of different polarity were studied in a wide temperature range. The DFT method was used to perform quantum chemical calculations of geometric, energy and spectral characteristics of these compounds in isolated state (gas) and polar medium (DMSO). Analysis and comparison of these results made it possible to evaluate the influence of the environment on the criteria for the formation and strength of intramolecular dative C=O→Si bonds. The dependence of the dative bond О→Si and the order of the bonds C=O and C-N, including of the carbon atom of the C=O group, on the interaction energy of the LEP of the oxygen atom of the carbonyl group with σ*-orbitals of axial Si-Cl ax and C-N bonds, as well as interactions of LEP of nitrogen atoms with σ*-orbitals of the C=O and C-N bonds.