Influence of internal electrostatics on reduction potentials in amine-ligated bimetallic copper complexes.

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Tác giả: Shubham Gupta, Srinivasan Ramakrishnan, Prateek Saini

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: England : Physical chemistry chemical physics : PCCP , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 2211

The electrostatic modulation of redox potentials of molecular electrocatalysts is a promising strategy to minimize overpotentials without compromising their catalytic activity given their intrinsic correlation. While the introduction of s-block cations to modulate the redox potential of single-site transition metal catalysts is known, the prevalence and nature of such electrostatic interactions in bimetallic complexes deserves further attention. In this work, using density functional theory and electrostatic charged sphere models, we quantify the influence of distance-dependent electrostatic effects on the reduction potentials of a bimetallic Cu(II) model system with a dipicolylamine (DPA) ligand, wherein the Cu(II) centers are bridged by an aliphatic diamine (NH
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