Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study-Reference-Cited by-同舟云学术

Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Published:2022 Issue:8 Volume:24 Page:4987-5000
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fedotov Daniil A.¹^ORCID,Paul Alexander C.²^ORCID,Koch Henrik²³^ORCID,Santoro Fabrizio⁴^ORCID,Coriani Sonia¹²^ORCID,Improta Roberto⁵^ORCID

Affiliation:

1. DTU Chemistry, Technical University of Denmark, 2800 Kongens Lyngby, Denmark

2. Department of Chemistry, NTNU – Norwegian University of Science and Technology, N-7491 Trondheim, Norway

3. Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126, Pisa, Italy

4. Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), Area della Ricerca del CNR, I-56124 Pisa, Italy

5. Istituto di Biostrutture e Bioimmagini-CNR, I-80134 Napoli, Italy

Abstract

We report a benchmark of excited state absorption of the four DNA bases using ab initio (EOM-CCSD, EOM-CC3) and TD-CAM-B3LYP methods, in the gas phase and in chloroform, a step towards the interpretation of time-resolved absorption spectra in solution.

Funder

H2020 Marie Skłodowska-Curie Actions

Det Frie Forskningsråd

Norges Forskningsråd

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04340D

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