Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation.

Electronic, structural, and optical properties of Fe(CO)₄[X₁₂Y₁₂] (X = B or Al, Y = N or P) complexes have been illustrated at the mPW1PW91/6-311G(d,p) level of theory. Two possible isomers of the interaction between [X₁₂Y₁₂] nano-cluster and Fe(CO)₄ have been considered. In isomer I, Fe(CO)₄ fragment interacts with common X–Y bond between six-membered rings. In isomer II, this fragment interacts with common X–Y bond between six-membered and four-membered of cage. Dipole moment values, polarizability parameters, and non-linear optical properties of these complexes have been investigated. Energy decomposition analysis (EDA) has been employed to explore the interactions between nano-cluster and Fe(CO)₄. Charge transfer between [X₁₂Y₁₂] nano-clusters and Fe(CO)₄ fragment has been explored with electrophilicity-based charge transfer (ECT). QTAIM computations have been employed for illustration the characterizations of Fe–C, Fe–X, and Fe–Y bonds in the studied complexes. In addition, Laplacian bond orders (LBO) of the Fe–C, Fe–X, and Fe–Y bonds have been calculated. Independent gradient model (IGM) based on promolecular density has been used to evaluate the interaction between Fe(CO)₄ and [X₁₂Y₁₂]. [ABSTRACT FROM AUTHOR]