Electronic structure-based rate rules for Ḣ ipso addition–elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation-Reference-Cited by-同舟云学术

Electronic structure-based rate rules for Ḣ ipso addition–elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation

Published:2020 Issue:36 Volume:22 Page:20368-20387
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pratali Maffei Luna¹²³⁴⁵^ORCID,Faravelli Tiziano¹²³⁴⁵,Cavallotti Carlo¹²³⁴⁵^ORCID,Pelucchi Matteo¹²³⁴⁵^ORCID

Affiliation:

1. CRECK Modelling Lab

2. Department of Chemistry

3. Materials and Chemical Engineering “G. Natta”

4. Politecnico di Milano

5. 20133 Milano

Abstract

Systematic theoretical investigation of ipso substitution by H on mono-aromatic hydrocarbons (MAHs), bio-oils components relevant to the pyrolysis and combustion kinetics of MAHs for the prediction of PAHs growth and surrogate fuels formulation.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03099F

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