Understanding of the molecular mechanism of the phenylsulfenic acid elimination from nitroalkyl systems

Publication date: Available online 10 March 2019Source: Journal of Molecular Graphics and ModellingAuthor(s): Radomir JasińskiAbstractThe molecular mechanism of the phenylsulfenic acid elimination from nitroalkyl systems has been explored using M06-2X/6-31++G(d,p) theoretical level. It was found that independently of environment polarity as well as degree of screening of nitroalkyl moiety, these types of reactions proceed via one-step, polar mechanism with asynchronous transition state. According to actual state of knowledge this type of the mechanism should not be treated as “pericyclic”. Simultaneously, all attempts for localization of stationary structures which can be related to the hypothetical, stepwise mechanism were not successful.Graphical abstract
Source: Journal of Molecular Graphics and Modelling - Category: Molecular Biology Source Type: research