Computational calculation of binding energy of methane with [mn(4-picoline)2] 2+ in the gas phase: theory and experiment

Abstract

Across the globe the search for ways of a more resourceful convention of the abundant, untapped reserves of over 1850.5 ppb of methane gas. The UV photofragment spectrum of the dication complex ion [Mn(4-Picoline)3] 2+ had been recorded in the gas phase for theoretical and experimental analysis using a quadrupole ion trap mass spectrometer. Using a combination of the pick-up technique and high energy electron impact the [Mn(4-Picoline)3] 2+ ions were prepared and then held in a cold ion trap where they were excited with tuneable UV radiation and effectively activated further with methane. From the DFT calculations, the optimised C1 conformer of [Mn(4-Picoline)3] 2+was confirmed. Methane activation with manganese 4 methyl dication complex ion resulted inthe formation [Mn(4 Picoline)3H2O] 2+ , [Mn(4- Picoline)3(H2O)2] 2+ , [Mn(4-Picoline)3N2] 2+ [Mn(4-Pico)3CO2] 2+ , [Mn(4-Picoline)3(CH3)2] 2+ and [Mn 4-Picoline (CH4)] + were recorded. The calculated charge on the metal centre was reduced by approximately 20% in the optimised geometry [Mn(4-Picoline)3 CH4] 2+ of as compared to the charge of +2 assumed on Mn metal in the potential energy curve, (PEC) calculation. The DFT calculated result revealed that the binding energy of methane to the metal dication complex ion was that overestimated on the PEC model by 32%