Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Faculty Publications Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Creator An entity primarily responsible for making the resource Vishwanath, Murugiah; Rajaram, Rajendran; Thomas, Jisha Mary; Nandhakumar, Velankanni; Christopher Jeyakumar, Thayalaraj Title A name given to the resource Molecular and electronic structure of 5-coordinated [Fe(CO)?(X?)] complexes: A quantum chemical study Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2025 Source A related resource from which the described resource is derived Inorganica Chimica Acta;Volume;588;Issue;;Article No.;122879; Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.ica.2025.122879" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.ica.2025.122879</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105014164812?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105014164812?origin=resultslist</a> Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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 &amp; 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 Description An account of the resource 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. Subject The topic of the resource Carbonyl; Di-pnictogens; EDA; FMO; WBI Publisher An entity responsible for making the resource available Elsevier B.V. Relation A related resource ISSN: 201693; CODEN: ICHAA Language A language of the resource English Type The nature or genre of the resource Article Rights Information about rights held in and over the resource Restricted Access; Hardcopy may be available in the library Format The file format, physical medium, or dimensions of the resource online