In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction-Reference-Cited by-同舟云学术

In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction

Published:2019 Issue:40 Volume:10 Page:9270-9276
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Rano Madhumita¹²³⁴^ORCID,Ghosh Sumanta K.¹²³⁴^ORCID,Ghosh Debashree¹²³⁴^ORCID

Affiliation:

1. School of Chemical Sciences

2. Indian Association for the Cultivation of Science

3. Kolkata 700 032

4. India

Abstract

Spin frustration plays a major role in reduction of singlet-triplet gaps and that is leveraged to design small molecules with stable triplet ground states.

Funder

Science and Engineering Research Board

Council of Scientific and Industrial Research, India

University Grants Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC02414J

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