Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study-Reference-Cited by-同舟云学术

Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study

Published:2021 Issue:2 Volume:23 Page:1050-1061
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Thomas Anup¹²³⁴,Ji Chenru⁵⁶⁷⁸,Siddlingeshwar B.⁹¹⁰¹¹⁴^ORCID,Manohar Prashant Uday¹²¹³¹⁴⁴,Ying Fuming⁵⁶⁷⁸,Wu Wei⁵⁶⁷⁸

Affiliation:

1. Center for Computational Research in Clean Energy Technologies

2. Sree Chitra Thirunal College of Engineering

3. Pappanamcode

4. India

5. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry

6. The State Key Laboratory of Physical Chemistry of Solid Surfaces, and College of Chemistry and Chemical Engineering, Xiamen University

7. Xiamen

8. China

9. Department of Physics

10. M. S. Ramaiah Institute of Technology

11. Bengaluru 560054

12. Department of Chemistry

13. Birla Institute of Technology and Science

14. Pilani 333031

Abstract

Computational studies were performed on non-classical thieno[3,4-c][1,2,5] thiadiazole and its π donor derivatives (TT dyes) so as to delineate the factors responsible for their near-infrared (NIR) absorption.

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/D0CP05106C

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