The preferred geometry of hydroperoxides is the result of an interplay between electrostatic and hyperconjugative effects-Reference-Cited by-同舟云学术

The preferred geometry of hydroperoxides is the result of an interplay between electrostatic and hyperconjugative effects

Published:2020 Issue:46 Volume:22 Page:27173-27177
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Afonso Marco A. S.¹²³⁴⁵^ORCID,Cormanich Rodrigo A.¹²³⁴⁵^ORCID

Affiliation:

1. University of Campinas

2. Institute of Chemistry

3. Department of Organic Chemistry

4. Campinas

5. Brazil

Abstract

Stereoelectronic effects were evaluated in the natural bond orbital framework as candidate sources of the preferred geometry of HOOR hydroperoxides. The reactivity of the compounds was also studied in terms of their HOMO–LUMO and O–O bond dissociation energies.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

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/D0CP04688D

Reference21 articles.

1. Organic peroxides' gas-particle partitioning and rapid heterogeneous decomposition on secondary organic aerosol

2. Exploring hydroperoxides in combustion: History, recent advances and perspectives

3. The gas-phase structure of dimethyl peroxide