Ligands with varying protonation states can have significant structural and electronic impacts in coordination compounds.  Taking advantage of these structural and electronic changes, could have major implications in catalyst design.  For example, one can envision a catalyst that is inactive in a protonated state, while becoming active when deprotonation occurs.  This would lead to the potential of a catalytic on/off switch, based on pH environment.  A major focus of our laboratory is to design metal complexes, containing pH sensitive hydroxyl-substituted polypyridyl ligands.  These ligands, upon deprotonation lead to significant electron density shifts within the complex.  Historically, our laboratory synthesizes these complexes and then carries out several spectroscopic and electrochemical techniques to learn more about the structure and electronic properties of these complexes.  This work is coupled with a computational collaboration to compare the experimental data with theoretical results.  With the COVID19 pandemic, laboratory undergraduate research was interrupted during the summer of 2020.  As a result, our laboratory altered our approach to involve students in the computational process.  Here, we report efforts made carrying out theoretical studies on three hydroxy-substituted ligands; 4-hydroxy-2,2’-bpyridine, 4-hydroxy-4’-methoxy-2,2’-bipyridine, 3,3’-dihydroxyl-2,2’-bipyridine, their varying protonation states, and their complexation with ruthenium.  We report two different methods, B3LYP with the 6-31G* basis set and wB97XD with the DEF2-SV(P) basis set.  The structural data collected is compared to similar known complex structures that have been determined experimentally in our laboratory.

Computational studies of the structure of [Ru(bpy)<sub>2</sub>(L)]<sup>2+</sup> (bpy = 2,2’-bipyridine; L = 4-hydroxy-2,2’-bpyridine, 4-hydroxy-4’-methoxy-2,2’-bipyridine, or 3,3’-dihydroxyl-2,2’-bipyridine) and their varying protonation states

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Computational studies of the structure of [Ru(bpy)2(L)]2+ (bpy = 2,2’-bipyridine; L = 4-hydroxy-2,2’-bpyridine, 4-hydroxy-4’-methoxy-2,2’-bipyridine, or 3,3’-dihydroxyl-2,2’-bipyridine) and their varying protonation states

Computational studies of the structure of [Ru(bpy)₂(L)]²⁺ (bpy = 2,2’-bipyridine; L = 4-hydroxy-2,2’-bpyridine, 4-hydroxy-4’-methoxy-2,2’-bipyridine, or 3,3’-dihydroxyl-2,2’-bipyridine) and their varying protonation states