Dynamic 1H NMR along with Theoretical Study around the Carbon-Carbon Double in the New stable Phosphorus ylide containing 2-Mercaptobenzimidazole

In the present work, dynamic 1H NMR effects were investigated within a aparticular stable phosphorous ylide involving a 2-Mercaptobenzimidazole around thecarbon-carbon double bond (OCH3-C C-PPh3) in the two Z- and E- rotational isomers. Activation parameters including ΔH#, ΔG#, ΔS# and Ea were agreement with dynamic 1H NMR data. Theoretical calculations on the basis of rotation around the carbon-carbon double bond were studied using ab initio method at HF and B3LPY levels with 6-31G (d, p) basis set and experimental temperature in thepresence of solvent medium (CDCL3).

کلیدواژه ها:

Dynamic 1H NMR ، 2-Mercaptobenzimidazole ، Rotational energy barrier