Theoretical study of tetrahydrofuran: Comparative investigation of spectroscopic and structural properties between gas and liquid phases

Abstract

Rovibrational spectroscopic constant of tetrahydrofuran (THF) dimer have been calculated starting from three potential energy curves, each one obtained in a different way: (i) by ab initio calculations at MP2/aug-cc-pVDZ level; (ii) using Lennard-Jones liquid parameters available in the literature, and (iii) from the pair obtained through Monte Carlo Simulation of liquid THF. The comparison among these results allowed the characterization of many solvent effect contributions.

Water acting as a catalyst for electron-driven molecular break-up of tetrahydrofuran

“…Here, one should consider that the internal energy after ionization depends on the considered geometry of the neutral dimer. If we assume for the THF dimer geometry instead of the present stacked arrangement a T-like geometry as it was obtained by some groups 33 , then a vertical transition energy of 9.71 eV is obtained which is even closer to the TS-1 energy. The FC region is shown by the yellow bands in Fig.…”

Study of Electron Ionization and Fragmentation of Non-hydrated and Hydrated Tetrahydrofuran Clusters

“…In contrast, Gargano and co-workers [48] calculated an almost T-like structure. This confirmed the simulations of Bowron et al [49], which showed that the creation of larger clusters is done by T-like packing of the molecules.…”

“…Boese et al [ 39 ] as well as Mizuno et al [ 50 ] calculated a dimer-geometry where both molecules are stacked with the oxygen atoms in opposite directions. In contrast, Gargano and co-workers [ 48 ] calculated an almost T-like structure. This confirmed the simulations of Bowron et al [ 49 ], which showed that the creation of larger clusters is done by T-like packing of the molecules.…”

“…Based on our measurements, we are not able to draw conclusions on the process in terms of which bonds are broken. To our knowledge, three different suggestions about the geometrical structure of (THF) 2 exist [ 39 , 48 – 50 ]. Hence, the structure cannot be used as indication for the origin.…”