Paper
The theoretical study on mechanism of gas phase fluorination of 2-aminopyridine
Published 2009 · He Guang, Pang Kai
Journal of Atomic and Molecular Physics
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Abstract
The mechanism of gas phase fluorination of 2-aminopyridine leading to 2-fluoropyridine was studied using the density functional theory(DFT) method at the B3LYP/6-311G * level.The pathways of both diazoreaction of 2-aminopyridine with nitrosyl cation(NO~+) and Schiemann reaction of diazo cation with fluoborate ion(BF_4~-) were calculated without any assumption.The geometrical parameters of transition states(TS) and intermediates(IM) were optimized.Intrinsic reaction coordinate(IRC) was also performed to obtain further credible features Frequency analyses of all the stationary points were calculated at the same basis sets.The calculation results revealed that the transition states have ring structure,similar to coordinated-inserted reaction,which are propitious to the rupture and formation of chemical bonds.The reaction was proved to be an exothermic reaction by dynamic and thermodynamic which agrees with experimental results.
The gas phase fluorination of 2-aminopyridine leads to 2-fluoropyridine, an exothermic reaction with transition states having ring structures.
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