title: Experimental and theoretical evidence for the formation of zinc tricarbonyl in solid argon.
abstract: Zinc carbonyls are extremely rare. Here we report experimental and theoretical evidence of unprecedented zinc tricarbonyl, Zn(CO)3, the next member of the series of 18-electron metal carbonyls Cr(CO)6 --> Fe(CO)5 --> Ni(CO)4, whereas there is no evidence for the formation of the zinc mono- and dicarbonyls Zn(CO)n (n = 1, 2). DFT calculations predict that the Zn(CO)3 molecule has a singlet ground state with D3h symmetry. The formation of Zn(CO)3 involves 4s --> 4p promotion of the Zn atom, which increases the Zn-CO bonding by decreasing the sigma repulsion and significantly increasing the Zn 4sp hybrid orbitals --> CO pi* back-donation.
authors.affiliation: National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577, Japan.
authors.forename: Ling
authors.initials: L
authors.lastname: Jiang
authors.forename: Qiang
authors.initials: Q
authors.lastname: Xu
mesh_terms: D001128:Argon / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical; D017967:Zinc Compounds / Q000737:chemistry*
chemical_list: D017967:Zinc Compounds; D001128:Argon; D002248:Carbon Monoxide