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Quantifying entatic states in photophysical processes: Applications to copper photosensitizers

Stroscio, Gautam D. and Ribson, Ryan and Hadt, Ryan G. (2020) Quantifying entatic states in photophysical processes: Applications to copper photosensitizers. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA.

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The concept of an entatic or rack-induced state describes how a protein fold can place a transition metal center in a strained geometric environment. This strain can finely tune the active site's electronic structure and thus its phys. and chem. properties. Beyond bioinorg. chem., the entatic state concept has relevance to a multitude of processes in chem. and materials science. However, entatic states and energetics have only been defined and quantified for a few systems. In this work, a combined exptl. and computational approach is developed and used to extend the entatic state description to dozens of Cu-based photosensitizers, a set of mols. widely studied for solar energy conversion, org. light emitting diodes, and photoredox catalysis. Entatic energies detd. here are the largest yet detd. (~20 kcal/mol) and approach typical chem. driving forces and barriers. Furthermore, the approach outlined here provides a method to decouple steric and electronic influences on the excited state potential energy surfaces and dynamics of transition metal complexes. These insights can guide the design of transition metal complexes with tailored excited state lifetimes and properties, as well as inspire the extension of entatic concepts to catalysis and magnetism.

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription Website ItemJournal Article
Stroscio, Gautam D.0000-0002-0827-1062
Hadt, Ryan G.0000-0001-6026-1358
Additional Information:© 2020 American Chemical Society.
Record Number:CaltechAUTHORS:20200219-082952709
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101362
Deposited By: Tony Diaz
Deposited On:19 Feb 2020 17:46
Last Modified:10 Dec 2020 22:28

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