Publication date: 2020

DOI: 10.1134/S1070428020100152

The structure of 5-methyl-2,2-diphenyl-1,3-dioxane has been studied by1H and 13C NMRspectroscopy and X-ray analysis. Its molecules in crystal, as well as inCDCl3 andC6D6 solutions, have achair conformation with equatorial methylgroup. The conformational transformation pathways, ΔG0298 valuefor the 5-methyl group in CDCl3 andC6D6, and the optimal numberof solvent molecules in the nearest solvation shell of5-methyl-2,2-diphenyl-1,3-dioxane have been determined by quantum chemicalcalculations at the PBE/3ξ and RI-MP2/λ2 levels of theory and by comparing thetheoretical and experimental vicinal spin–spin coupling constants.

Издатель: Pleiades journals

Тип: Article