Photoelectron Velocity Map Imaging Spectroscopic and Theoretical Study of Heteronuclear MNi(CO)₇^– (M = V, Nb, Ta)

Abstract

Metrics & MoreArticle Recommendations + , Pd 2 (CO) 7 + , and Fe 2 (CO) 7 − and heterobinuclear CuFe(CO) 7 − , CoZn(CO) 7 + , and CO is largely activated by a bridging coordination mode. The experimental and theoretical results would provide important information to understand the chemisorbed CO molecules on alloy surfaces or interfaces, which is of great significance to elucidate CO molecule activation processes.

Spectroscopic Signature of the Carbon–Carbon Coupling Reaction between Carbon Monoxide and Nickel Carbide

“…The B3LYP functional was applied using the aug-cc-pVTZ basis set for the C and O atoms and the SDD basis set for the Ni atom (denoted as B3LYP/aug-cc-pVTZ/SDD). Previous studies have indicated that density functional theory calculation with the SDD basis set could yield reliable structural, energetic, and spectral results for nickel carbonyls. ,− Harmonic frequency analysis ensured that the stable isomers were true local minima on their potential energy surfaces. The vertical detachment energy (VDE) was determined as the energy difference between the anionic structure and the corresponding neutral counterpart in the optimized anionic geometries, while the adiabatic detachment energy (ADE) was computed as the energy difference between the anion and the neutral structure in each optimized structure.…”

“…The reaction kinetics, spectral features, and photophysical properties of many unsaturated metal carbonyl substances can be achieved in the cluster studies. , The coordination modes of CO on metals are mainly divided into three types, such as terminal, bridging, and side-on bond mode. The activation degree of CO is the weakest in terminal coordination, the middle in bridge coordination, and the strongest in side-on coordination …”

Spectroscopic characterization of heteronuclear iron–chromium carbonyl cluster anions

“…Recently, many hetero-dinuclear metal carbonyl cluster anions and cations have been produced in the gas phase and spectroscopically examined. 26–51 The FeM(CO) 8 + (M = Co, Ni, Cu) clusters were characterized to possess the (CO) 5 Fe–M(CO) 3 structures, and could be viewed as being formed via the interaction of a neutral Fe(CO) 5 fragment with an M(CO) 3 + fragment. 26 The square pyramid Fe(CO) 5 neutral with an 18-electron configuration acted as a two-electron donor in forming an σ-type Fe → M dative single bond.…”

Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes

“…Practically carbonyl complexes consist of not only homonuclear carbonyl but also included heteronuclear carbonyl such as CuNi(CO) n 0/1− (n = 1-4), MNi(CO) 7 − (M = V, Nb, Ta), CuFe(CO) n − (n = 4-7) and PbFe(CO) 4 − [14][15][16][17]. The most unsaturated neutral species apparently have been studied focus on the one carbon monoxide on clusters [18][19][20].…”