A density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of "pericyclic" insight

作者：Kacka Agnieszka B^*; Jasinski Radomir A

来源：Heteroatom Chemistry, 2016, 27(5): 279-289.

DOI：10.1002/hc.21326

Quantum chemical study of thermal decomposition reactions of model nitroethyl carboxylates were studied using various density functional theory levels. It was found that conversion esters into nitroalkenes demean according to one-step mechanism. However, it is not an expected "pericyclic" mechanism but a "one-step two-stage" process. Subsequently, nitrous acid extrusion was also analyzed.

• 出版日期2016-9