Dynamic H NMR studies around the heteroaryl-carbon (N [InlineMediaObject not available: see fulltext.] CH− N) and nitrogen-carbon (N [InlineMediaObject not available: see fulltext.] C= CH) single bonds in a particular enaminoester involving a phenanthridine along with theoretical calculations

摘要: For the first time, a series of separate dynamic effects are reported at different temperatures within a particular enaminoester 4 involving a phenanthridine namely dimethyl-2-(6-(2-methylindol-1-yl) phenanthridine-5 (6H)-yl) maleate. These effects are attributed to restricted rotation around the two single bonds such as heteroaryl-carbon (N [InlineMediaObject not available: see fulltext.] CH-N) and nitrogen-carbon (N [InlineMediaObject not available: see fulltext.] C= CH). Rotational energy barriers (Δ G) for these interconversion processes are 44.88 and 44.63±1 kJ mol, respectively, in rotational isomers. In addition, theoretical studies on the basis of rotational around the same bonds were investigated using an ab initio method at HF/6-31G (d, p) and B3LYP/6-31G (d, p) levels of theory. Theoretical activation parameters including Δ H, Δ G, Δ S, and kinetic parameters involving E were calculated in the presence of a …