Polyhedral Ferraboranes with Iron Carbonyl Vertices: Carbonyl Migration Processes in the Iron Tetracarbonyl Derivatives.

ABSTRACT: The structures and energetics of the neutral B_n-1H_n-1Fe(CO)_x (x = 4, 3) and the dianions [B_n-1H_n-1Fe(CO)₃]^2- (n = 6-14) have been investigated by density functional theory. The low-energy structures of the tricarbonyl dianions [B_n-1H_n-1Fe(CO)₃]^2- are all found to have closo deltahedral structures in accordance with their 2n+2 skeletal electrons. The low-energy structures of the neutral tricarbonyls B_n-1H_n-1Fe(CO)₃ (n = 6-14) with only 2n skeletal electrons are based on capped (n-1)-vertex closo deltahedra (n

SUBMITTER: Attia AAA 

PROVIDER: S-EPMC10364080 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature