Carbon Monoxide Release from Aryl-Propargyl DicobaltHexacarbonyl Derivatives: A Computational and Experimental Study

• Published in: International journal of molecular sciences Vol. 25; no. 21
• Main Authors: Paciotti, Roberto, Coletti, Cecilia, Berrino, Emanuela, Arrighi, Francesca, Maccelli, Alessandro, Lasalvia, Alba, Crestoni, Maria Elisa, Secci, Daniela, Carradori, Simone, Supuran, Claudiu T, Carta, Fabrizio
• Format: Journal Article
• Language: English
• Published: MDPI AG 01-11-2024
• Subjects: Carbon monoxide; Cobalt; Product introduction
• ISSN: 1422-0067
• DOI: 10.3390/ijms252111644

In the present study, we focus on dinuclear cobalt-based CO-RMs with the aim of elucidating their CO release mechanism, as well as to understand how structural changes targeted to modify the electronic properties of these compounds can modulate CO delivery. To this end, we specifically synthesized a set of phenyl-propargyl-based CO-RMs bearing –NO[sub.2], –H, and –OCH[sub.3] as para-substituents (R) with varying mesomeric influence (M) and different heteroatoms (X = NH, O, or S) linking the propargyl tail and the aromatic ring. The effects of R and X in modulating CO release were assessed by using several experimental and computational techniques to obtain a coherent picture and to shed light on the stability and release properties of Co-based CO-RMs.