Abstract:The alcoholysis process for one of organophosphorus pesticides, phoxim, was systematically examined by using the M06-2X/6-311++G(d,p) and MP2/6-311++G (d,p)//M06-2X/6-311++G(d,p) levels. Two possible alcoholysis mechanisms, P-OR1, P-OEt rupture channels together with the concerted and stepwise steps, were theoretically evaluated. The catalytic role of an extra methanol was also simulated.Furthermore, the influence of solvent on water was also taken into consideration for the M06-2X/6-311++G(d,p) level of theor… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.