Unsaturation in trinuclear cobalt carbonyl compounds of the type ECo3(CO)n (E=CH, CF, P, As; n=9, 8, 7, 6) with Co3E tetrahedrane structures

Chen, Hailing; Li, Qianshu; Xie, Yaoming; King, R. Bruce; Schaefer, Henry F.

doi:10.1016/j.poly.2010.04.011

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“…Natural bond orbital (NBO) analysis was performed to study the atomic electronic charge distributions and bonding character of the cluster anions. The hybrid functional B3LYP, pure functional BP86, and meta -GGA functional TPSS are among the most popular density functionals and have proven to provide reliable predictions on the structures and vibrational frequencies of arsenic clusters and transition-metal-containing clusters. ,− Throughout the calculation process, the three functionals agreed well in their isomer location predictions. To be consistent with our previous studies, − the optimized structures and the frequencies obtained using the B3LYP functional were used unless stated otherwise.…”

Section: Experimental and Computational Methodsmentioning

confidence: 96%

Infrared Photodissociation Spectroscopy of Heteronuclear Arsenic–Iron Carbonyl Cluster Anions

et al. 2020

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Heteronuclear arsenic−iron carbonyl cluster anions As m Fe(CO) n − (m, n = 2, 3) have been generated in the gas phase and investigated by massselected infrared photodissociation spectroscopy and density functional theory calculations at the B3LYP/BP86/TPSS levels. All the As m Fe(CO) n − (m, n = 2, 3) cluster anions are determined to contain Fe(CO) n − fragments, which can be regarded as being formed by replacing one arsenic atom of the arsenic clusters As m+1 with the Fe(CO) n − group. Bonding analyses indicated that each As 2 Fe(CO) n − (n = 2, 3) cluster anion involves two Fe−As single bonds and one As−As double bond. Each As 3 Fe(CO) n − (n = 2, 3) cluster anion has three Fe−As single bonds and three As−As single bonds. The Fe(CO) 3− group with a 15electron configuration is valence isoelectronic to the As atom and can serve as a building block for forming heteronuclear arsenic−iron carbonyl clusters.

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