Abstract
The structure of 5-methyl-2,2-diphenyl-1,3-dioxane has been studied by1H and 13C NMR spectroscopy and X-ray analysis. Its molecules in crystal, as well as in CDCl3 and C6D6 solutions, have achair conformation with equatorial methyl group. The conformational transformation pathways, ΔG0298 value for the 5-methyl group in CDCl3 and C6D6, and the optimal number of solvent molecules in the nearest solvation shell of 5-methyl-2,2-diphenyl-1,3-dioxane have been determined by quantum chemical calculations at the PBE/3ξ and RI-MP2/λ2 levels of theory and by comparing the theoretical and experimental vicinal spin–spin coupling constants.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
