WU Dong-bing1, WANG Wei-na2, ZHAO Fei2, WANG Wen-liang2*
(1 College of Chemistry and Chemical Engineering, Yan′an University, Yan′an 716000, Shaanxi, China; 2 College of Chemistry and Materials Science, Shaanxi Normal University, Xi′an 710062, Shaanxi, China)
Abstract:
Theoretical studies on various geometrical structures of Hypophosphorous acid were carried out using DFT theoretical methods, at the B3LYP/6—311++G** level. Intramolecular proton transfer isomerization has also been studied using the intrinsic reaction coordinate. The results show that thione isomer is stable with respect to thiol isomer from energetically, lower -26.2 kJ／mol corrected with zero point vibrational energy. The proton transfer reaction was characterized by the structure with a tetra-atomic ring.
KeyWords:
hypophosphorous acid; thiol isomer thione isomers; enantiomer; proton transfer; isomerization reaction
