Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics-Reference-Cited by-同舟云学术

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics

Published:2021 Issue:40 Volume:23 Page:22885-22896
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Perrella Fulvio¹^ORCID,Petrone Alessio¹²^ORCID,Rega Nadia¹²³^ORCID

Affiliation:

1. Department of Chemical Sciences, University of Napoli Federico II, Complesso Universitario di M.S. Angelo, via Cintia 21, I-80126, Napoli, Italy

2. Scuola Superiore Meridionale, Largo San Marcellino 10, I-80138, Napoli, Italy

3. CRIB, Centro Interdipartimentale di Ricerca sui Biomateriali, Piazzale Tecchio 80, I-80125, Napoli, Italy

Abstract

Structural, solvation and vibrational features of the Ru(ii) complex [Ru(dcbpy)2(NCS)2]4− (N34−) in water solution have been investigated through ab initio molecular dynamics with a hybrid explicit/implicit solvation model.

Funder

Gaussian

Ministero dell’Istruzione, dell’Università e della Ricerca

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/D1CP03151A

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