The binding energy of Ni+·CO2

Reaction of CO2 with Atomic Transition Metal M+/0/– Ions: A Theoretical Study

“…In Table we present the bond dissociation energy (BDE) of M +/0/– –OCO energies with respect to the ground-state SR (M +/0/– + CO 2 ) using 20 methods, and compare them to the known experimental data. − For V + –OCO, the computed BDEs using most methods are in good agreement with the experimental data except HF, HFS, BP86, BMK, BH&HLYP, and M11. B3LYP and CCSD­(T) are the best.…”

“… a F1 to F20 refer to HF, HFS, B97D3, BP86, TPSS, TPSSh, O3LYP, ωB97XD, B3LYP, X3LYP, PBE1PBE, PW1PW91, M06, BMK, BH&HLYP, B2PLYP, ωB97, M11, MP2, and CCSD­(T). b References − . …”

The metal coordination in Ni+(CO2)n and NiO2+(CO2)m complexes

“…Ni þ (CO 2 ) has been studied previously by threshold photodissociation experiments that established the bond energy to be 24.9 kcal/mol [15]. Experimental and theoretical studies on transition metal cations interacting with CO 2 found insertion chemistry for the early transition metals, but Ni þ (CO 2 ) was predicted to be a cation-molecule complex with a strong component of electrostatic bonding [16].…”

“…Previous electronic spectroscopy studies have focused on the details of the structures and binding that occur when a single Chemical Physics Letters 380 (2003) 230-236 www.elsevier.com/locate/cplett CO 2 molecule binds to a metal cation. Brucat and coworkers [15,18,19] have studied several transition metal cation electronic spectra, while our group has investigated the main group cations Mg þ [20] and Ca þ [21]. In more recent work, we have studied the infrared resonance-enhanced photodissociation (IR-REPD) spectroscopy of M þ (CO 2 ) n complexes (M ¼ Fe, Mg, Al) by excitation near the CO 2 asymmetric stretch [22][23][24].…”

“…The coordination of carbon dioxide to transition metals has been studied extensively in organometallic chemistry [10,11]. In the gas phase, previous experiments [12][13][14][15] and theory [16] show that CO 2 binds rather weakly to metal ions, primarily through electrostatic forces. This is therefore an interesting ligand with which to investigate coordination behavior.…”