Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution-Reference-Cited by-同舟云学术

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

Published:2017 Issue:9 Volume:16 Page:1415-1423
ISSN:1474-905X
Container-title:Photochemical & Photobiological Sciences
language:en
Short-container-title:Photochem. Photobiol. Sci.

Author:

Martinez-Fernandez L.¹²³^ORCID,Fahleson T.⁴⁵⁶,Norman P.⁴⁵⁶,Santoro F.⁷⁸⁹³,Coriani S.¹⁰¹¹¹²^ORCID,Improta R.¹²³¹³¹⁴^ORCID

Affiliation:

1. Istituto di Biostrutture e Bioimmagini-CNR

2. I-80134 Napoli

3. Italy

4. KTH Royal Institute of Technology

5. SE-10044 Stockholm

6. Sweden

7. Istituto di Chimica dei Composti Organometallici (ICCOM-CNR)

8. Area della Ricerca del CNR

9. I-56124 Pisa

10. Department of Chemistry

11. Technical University of Denmark

12. Denmark

13. LIDYL

14. CEA

Abstract

The excited electronic states of thiouracils, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the TD-DFT level of theory.

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/PP/C7PP00105C

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