Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT-Reference-Cited by-同舟云学术

Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT

Published:2014 Issue:19 Volume:16 Page:9064-9073
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Katan Claudine¹²³⁴,Savel Paul¹²³⁴,Wong Bryan M.⁵⁶⁷,Roisnel Thierry¹²³⁴,Dorcet Vincent¹²³⁴,Fillaut Jean-Luc¹²³⁴,Jacquemin Denis⁸⁹¹⁰¹¹¹²

Affiliation:

1. CNRS

2. Institut des Sciences Chimiques de Rennes

3. UMR6226-CNRS-Université de Rennes 1

4. 35042 Rennes Cedex, France

5. Department of Chemical & Environmental Engineering and Materials Science & Engineering Program

6. University of California

7. Riverside, USA

8. CEISAM

9. UMR CNRS 6230

10. BP 92208

11. Université de Nantes

12. 44322 Nantes Cedex 3, France

Abstract

Photophysical signatures of 1,2,3-triazole regioisomers: a surprisingly challenging problem for TD-DFT.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP00478G

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2. Progress in Time-Dependent Density-Functional Theory

3. The calculations of excited-state properties with Time-Dependent Density Functional Theory

4. A long-range correction scheme for generalized-gradient-approximation exchange functionals

5. Hybrid functionals based on a screened Coulomb potential

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