On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate

Author:

Cosio Mario N.1,Alharbi Waad S.23ORCID,Sur Aishanee1,Wang Chen-Hao1,Najafian Ahmad2,Cundari Thomas R.2,Powers David C.1ORCID

Affiliation:

1. Department of Chemistry, Texas A&M University, College Station, Texas 77843-3255, USA

2. Department of Chemistry, Center of Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, 1155 Union Circle, #305070, Denton, Texas 76203-5017, USA

3. Chemistry Department, Science College, University of Jeddah, Jeddah, Kingdom of Saudi Arabia

Abstract

Computational studies indicate nitrogen-atom transfer at lattice-confined diruthenium sites proceeds by an H-atom abstraction, radical rebound mechanism and corroborate available porosity-dependent kinetic isotope effects.

Funder

U.S. Department of Energy

Welch Foundation

Saudi Arabian Cultural Mission

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

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