A Computational Study of the Reaction N(2D)Â +Â C6H6 Leading to Pyridine and Phenylnitrene
| Autor: | Nadia Balucani, Stefano Falcinelli, Piergiorgio Casavecchia, Marzio Rosi, Leonardo Pacifici, Adriana Caracciolo, Dimitrios Skouteris |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Chemistry of planetary atmospheres Ab initio calculations Astrochemistry Prebiotic chemistry Titan atmosphere Ab initio Electronic structure 010402 general chemistry 01 natural sciences Stationary point Molecular physics 0104 chemical sciences Maxima and minima chemistry.chemical_compound chemistry Ab initio quantum chemistry methods Excited state 0103 physical sciences Pyridine Benzene 010303 astronomy & astrophysics |
| Zdroj: | Computational Science and Its Applications – ICCSA 2019 ISBN: 9783030243012 ICCSA (3) |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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