Abstract
Ion–molecule reactions between neutral methyl formate (MF) and proton-bound solvent clusters W2H+, W3H+, M2H+, E2H+, and E3H+ (W = water, M = methanol, and E = ethanol) showed that the major reaction product is a solvent molecule loss from the initial encounter complex, followed by the formation of protonated methyl formate (MFH+). Collision-induced dissociation breakdown curves of the initially formed solvent-MF proton-bound pairs and trimers were obtained as a function of collision energy and modeled to extract relative activation energies for the observed channels. Density functional theory calculations (B3LYP/6-311+G(d,p)) of the solvent loss reaction were consistent with barrierless reactions in each case. The MF(M)H+ ion also exhibited loss of CH4 at higher collision energies. The reaction was calculated to proceed via the migration of the MF methyl group to form a loosely bound complex between neutral CH4 and an ion comprising (CH3OH)(CO2)H+. Overall, the results indicate that the interaction of methyl formate with atmospheric water can form stable encounter complexes that will dissociate to form protonated methyl formate.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.