Theoretical investigation of the OH-initiated atmospheric degradation mechanism of CX2CHX (X = H, F, Cl) by advanced quantum chemical and transition state theory methods

Author:

Rais Nadjib12ORCID,Salta Zoi1ORCID,Tasinato Nicola1

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126, Pisa, Italy

2. IUSS Scuola Universitaria Superiore, Piazza della Vittoria 15, I-27100, Pavia, Italy

Abstract

The OH atmospheric reactivity of CH2CH2 (ETH), CF2CHF (TFE) and CCl2CHCl (TCE) was investigated with the use of high-level quantum-chemical methods. Mechanistic and kinetic details confirmed and explained existing experimental results.

Publisher

Royal Society of Chemistry (RSC)

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