Prediction of p K a s of Late Transition‐Metal Hydrides via a QM/QM Approach-Reference-Cited by-同舟云学术

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Prediction of p K a s of Late Transition‐Metal Hydrides via a QM/QM Approach

Published:2019-09-08 Issue:3 Volume:41 Page:171-183
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Patel Prajay¹²^ORCID,Wang Jiaqi¹³,Wilson Angela K.¹²

Affiliation:

1. Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM) University of North Texas Denton Texas 76203‐5017

2. Department of Chemistry Michigan State University East Lansing Michigan 48824‐1322

3. Department of Chemistry Beijing Forestry University Beijing China 100083

Funder

National Science Foundation

University of North Texas

U.S. Department of Energy

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26057

Reference104 articles.

1. Mechanistic Insight through Factors Controlling Effective Hydrogenation of CO2 Catalyzed by Bioinspired Proton-Responsive Iridium(III) Complexes

2. High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine

3. An iron complex with pendent amines as a molecular electrocatalyst for oxidation of hydrogen

4. Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen

5. Experimental and Computational Evidence for the Participation of Nonclassical Dihydrogen Species in Proton Transfer Processes on Ru–Arene Complexes with Uncoordinated N Centers. Efficient Catalytic Deuterium Labeling of H2with CD3OD

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