Isomerization and Decomposition of 2‑Methylfuran with External Forces

The primary goal of this project was to evaluate the performance of the Standard and Enforced Geometry Optimization (SEGO) method which we have recently developed. The SEGO method has been designed for an automatic location of multiple minima on the molecular Potential Energy Surface (PES), and its usefulness has been demonstrated so far for three molecules only. In this project we applied the SEGO method to explore the 2-methylfuran (2MF) PES. Our choice was not accidental: this molecule recently gained a great deal of interest as a potential candidate for biofuel, and therefore its pyrolysis is extensively studied. To understand pyrolysis of 2MF a detailed knowledge about its PES is needed. In these studies we explored the 2MF PES and located a surprisingly large number of local minima corresponding to 2MF isomers and decomposition products. Some of the 2MF isomers and fragments have amazing structures which most likely were previously unknown. All structures presented in this paper were found in an automatic manner as a result of the enforced chemical reactions driven by the SEGO method. Thus, in these studies we have not only proven that the SEGO method is a very efficient tool for exploring molecular potential energy surfaces, but we also obtained very detailed knowledge about the 2MF PES.