An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: a case study on electron self-exchange reactions of transition metal complexes-Reference-Cited by-同舟云学术

An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: a case study on electron self-exchange reactions of transition metal complexes

Published:2023 Issue:46 Volume:13 Page:32097-32103
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Mutsuji Akihiro¹^ORCID,Saita Kenichiro²^ORCID,Maeda Satoshi²³⁴⁵^ORCID

Affiliation:

1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Hokkaido 060-8628, Japan

2. Department of Chemistry, Graduate School of Science, Hokkaido University, Sapporo, Hokkaido 060-0810, Japan

3. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo, Hokkaido 001-0021, Japan

4. ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University, Sapporo, Hokkaido 060-0810, Japan

5. Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0044, Japan

Abstract

A simple approach to the analysis of electron transfer (ET) reactions based on energy decomposition and extrapolation schemes is proposed.

Funder

Exploratory Research for Advanced Technology

Core Research for Evolutional Science and Technology

Ministry of Education, Culture, Sports, Science and Technology

Hokkaido University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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