ItemArticle

Molecular and electronic structure of 5-coordinated [Fe(CO)?(X?)] complexes: A quantum chemical study

Title
Molecular and electronic structure of 5-coordinated [Fe(CO)?(X?)] complexes: A quantum chemical study
Creator
Vishwanath, Murugiah; Rajaram, Rajendran; Thomas, Jisha Mary; Nandhakumar, Velankanni; Christopher Jeyakumar, Thayalaraj
Description
Quantum mechanical DFT calculations were performed on Fe(CO)5 and for the axial and equatorial isomers of 5-coordinated [Fe(CO)4(X2)] (where X = N, P, As, and Sb) complexes. The equatorially substituted complexes of 5-coordinated [Fe(CO)4(X2)] are more stable than the axially substituted complexes, as seen from their energy values. These complexes were further studied to understand their bonding nature using results from Natural population analysis (NPA) and energy decomposition analysis (EDA) calculations. The Wiberg bond indices (WBI) analysis provides the bond index of the bond between Fe and X2. The Frontier molecular orbital (FMO) studies show these complexes have a HOMO-LUMO energy gap in the values ranging from 1.99 to 5.04 eV, which is less than that of [Fe(CO)5]. From the Natural bond order (NBO) analysis, the contribution of the X?-atom is smaller in the ? bond formation compared to X? in P2, As2, and Sb2. Similar contributions are seen with the carbonyl group (in the Fe[sbnd]C bond), although the contribution of the carbon atom is larger than that of the X atom. 2025 Elsevier B.V.
Source
Inorganica Chimica Acta;Volume;588;Issue;;Article No.;122879;
Date
01-01-2025
Publisher
Elsevier B.V.
Subject
Carbonyl; Di-pnictogens; EDA; FMO; WBI
Coverage
Vishwanath M., PG and Research Department of Chemistry, The American College (Autonomous), Tamil Nadu, Madurai, 625002, India; Rajaram R., Department of Chemistry, Madanapalle Institute of Technology & Science, Angallu (V), Andhra Pradesh, Madanapalle, 517325, India; Thomas J.M., Department of Chemistry, CHRIST University, Karnataka, Bengaluru, 560029, India; Nandhakumar V., Department of Biomaterials (Prosthodontics), Saveetha Dental College and Hospitals, Tamil Nadu, Chennai, 600077, India; Christopher Jeyakumar T., PG and Research Department of Chemistry, The American College (Autonomous), Tamil Nadu, Madurai, 625002, India
Rights
Restricted Access; Hardcopy may be available in the library
Relation
ISSN: 201693; CODEN: ICHAA
Format
online
Language
English
Type
Article

Citation

Vishwanath, Murugiah; Rajaram, Rajendran; Thomas, Jisha Mary; Nandhakumar, Velankanni; Christopher Jeyakumar, Thayalaraj, “Molecular and electronic structure of 5-coordinated [Fe(CO)?(X?)] complexes: A quantum chemical study,” CHRIST (Deemed To Be University) Institutional Repository, accessed June 19, 2026, https://archives.christuniversity.in/items/show/22276.

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