THEORETICAL STUDY ON THE ADDITION REACTION MECHANISM BETWEEN PROPADIENYLIDENE AND FORMALDEHYDE: AN ALTERNATIVE APPROACH TO THE FORMATION OF FURAN

The reaction mechanism between propadienylidene and formaldehyde has been systematically investigated employing the second-order Moller-Plesset perturbation theory (MP2) method to better understand the reactivity of propadienylidene with formadehyde. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. One important initial intermediate characterized by three-atoms ring structure has been formed via a transition state firstly. After that, three different products possessing three-, four-, and five-atoms ring characters have been obtained through three reaction pathways. In the first reaction pathway, a three-atoms ring alkyne compound has been obtained. As for the second reaction pathway, it is the formation of the four-atoms ring conjugated diene compound. In the third reaction pathway, furan has been obtained finally, which is the most stable product in the available products thermodynamically.