A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes-Reference-Cited by-同舟云学术

A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes

Published:2023 Issue:8 Volume:25 Page:6153-6163
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Creutzberg Joel¹^ORCID,Hedegård Erik Donovan¹²^ORCID

Affiliation:

1. Division of Theoretical Chemistry, Lund University, Lund, Sweden

2. Department of Physics, Chemistry and Pharmacy, Campusvej 55, 5230 Odense, Denmark

Abstract

We investigate the influence of a water solvent on the electronic spectra of a platinum complex (employed in anti-cancer therapy) with structures from molecular dynamics. We find that both solvent and relativistic effects are essential.

Funder

Villum Fonden

Danmarks Frie Forskningsfond

Vetenskapsrådet

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04937F

Reference67 articles.

1. Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks

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5. The side effects of platinum-based chemotherapy drugs: a review for chemists

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