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Heterodinuclear AuNi(CO) ( = 2-3) Complexes Featuring an Anionic Au as a Donor Ligand for Ni(CO).
J Phys Chem A
August 2024
School of Geographical Sciences, Shanxi Normal University. No. 339, Taiyu Road, Taiyuan, Shanxi 030031, People's Republic of China.
The gas-phase heterodinuclear gold-nickel carbonyl AuNi(CO) ( = 2-3) anion complexes were mass-selected and studied by using photoelectron velocity-map imaging spectroscopy in combination with quantum-chemical calculations, which can establish both the geometries and electronic structures of these anions. These complexes are all confirmed to be singlet ground states with one gold atom bonded at the central nickel atom of the Ni(CO) moieties. Further bonding analyses indicate that unlike the alkali-metals as covalently bonded ligands to form the electron-sharing alkali-metal-nickel bonding in the alkali-metal-nickel carbonyl anionic complexes, the Au atom in the AuNi(CO) complexes serves as a datively bound ligand for Ni(CO) to form gold-to-nickel dative bonding.
View Article and Find Full Text PDFReactivity of low-valent nickel carbonyl species supported by acridane based PNP ligands towards iodoalkanes.
Dalton Trans
June 2024
Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea.
Nickel monocarbonyl species with Ni(I) and Ni(0) have been synthesized and fully characterized by employing an PNP-Ph pincer ligand having a -C(Ph)- bridge moiety to tether two aromatic rings. To see the effect of the bridge moiety, these complexes were structurally compared with the previously studied nickel complexes supported by PNP and PNP-Me ligands and methylation of the nickel carbonyl species was particularly investigated. Since a Ni(I)-CO species is known to be one of the key intermediates during the C-C coupling reaction to give an acetyl species, according to the paramagnetic mechanism of acetyl coenzyme A synthase (ACS), their reactivity toward MeI has been examined.
View Article and Find Full Text PDFSite-targeted decoration of palladium nanocrystals for catalytic CH removal in lean-burn exhaust.
RSC Adv
May 2024
Graduate School of Science and Technology, Saitama University Shimo-Okubo Japan.
Site-targeted decoration of catalytic nanocrystals is essential for maximizing performance with minimal materials use. Here, we demonstrate successful, site-targeted decoration of palladium (Pd) nanocrystals with nickel (Ni) exclusively along crystal facet edges through the thermal decomposition of nickel carbonyl (Ni(CO)) vapor. Strong interactions between carbon monoxide and Pd facet for passivation or between Ni(CO) and crystal facet edges resulted in selective Ni decoration at the nanocrystal edges.
View Article and Find Full Text PDFFrozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group.
J Chem Theory Comput
May 2024
Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.
We present a reduced-cost implementation of the state-averaged driven similarity renormalization group (SA-DSRG) based on the frozen natural orbital (FNO) approach. The natural orbitals (NOs) are obtained by diagonalizing the one-body reduced density matrix from SA-DSRG second-order perturbation theory (SA-DSRG-PT2). We consider three criteria to truncate the virtual NOs for the subsequent electron correlation treatment beyond SA-DSRG-PT2.
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