Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives-Reference-Cited by-同舟云学术

Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

Published:2016 Issue:9 Volume:18 Page:6420-6429
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

de Wergifosse Marc¹²³⁴,Champagne Benoît¹²³⁴,Ito Soichi⁵⁶⁷⁸⁹,Fukuda Kotaro⁵⁶⁷⁸⁹,Nakano Masayoshi⁵⁶⁷⁸⁹

Affiliation:

1. University of Namur

2. Laboratory of Theoretical Chemistry

3. 5000 Namur

4. Belgium

5. Department of Materials Engineering Science

6. Graduate School of Engineering Science

7. Osaka University

8. Toyonaka

9. Japan

Abstract

Intramolecular charge-transfer increases the requirement on wavefunction-based methods to evaluate γ of trimethylenemethane derivatives whereas DFT/M06-2X performs equally well.

Funder

Japan Society for the Promotion of Science

Fonds De La Recherche Scientifique - FNRS

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06547J

Reference90 articles.

1. Molecular hyperpolarizabilities

2. A proposal of new organic third-order nonlinear optical compounds. Centrosymmetric systems with large negative third-order hyperpolarizabilities