The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies-Reference-Cited by-同舟云学术

The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies

Published:2021 Issue:32 Volume:23 Page:17453-17465
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Castro Pedro J.¹²^ORCID,Reguero Mar¹

Affiliation:

1. Quantum Chemistry Group, Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43007, Tarragona, Spain

2. Max Planck Research Group, Facultad de Química y Farmacia, Universidad del Atlántico, Puerto Colombia, 081007, Colombia

Abstract

MCSCF, MRPT2 and MRCI were used to study the electronic states of a single molecule, and DFT for a periodic crystal system. δ-hydrogen abstraction leads to products where high spin–orbit coupling favors the ISC and explain the experimental phenomena.

Funder

Ministerio de Ciencia e Innovación

Comissió Interdepartamental de Recerca i Innovació Tecnològica

Generalitat de Catalunya

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01692J

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