The reaction between nitrogen atoms in their first electronically excited state 2D with benzene has been characterized by electronic structure calculations of the stationary points along the minimum energy path. We focused our attention, in particular, to the two channels leading to C6H5N (phenylnitrene) + H and C5H5N (pyridine) + CH, due to the relevance of these products. The minima along these reaction paths have been characterized using different ab initio methods in order to find a reasonable compromise between chemical accuracy and computational costs. Our results suggest that, while for geometry optimizations even relatively low level calculations are adequate, for energies higher level calculations are necessary in order to obtain accurate quantitative results.
A Computational Study of the Reaction N(2D)Â +Â C6H6 Leading to Pyridine and Phenylnitrene
Balucani N.;Pacifici L.;Skouteris D.;Caracciolo A.;Casavecchia P.;Falcinelli S.;Rosi M.
2019
Abstract
The reaction between nitrogen atoms in their first electronically excited state 2D with benzene has been characterized by electronic structure calculations of the stationary points along the minimum energy path. We focused our attention, in particular, to the two channels leading to C6H5N (phenylnitrene) + H and C5H5N (pyridine) + CH, due to the relevance of these products. The minima along these reaction paths have been characterized using different ab initio methods in order to find a reasonable compromise between chemical accuracy and computational costs. Our results suggest that, while for geometry optimizations even relatively low level calculations are adequate, for energies higher level calculations are necessary in order to obtain accurate quantitative results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
