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 Immanuel, Selvaraj; Manivarman, S.; Sivan, Akhil K.; Thomas, Jisha Mary; Nandhakumar, Velankanni; Paularokiadoss, Francisxavier; Christopher Jeyakumar, Thayalaraj Title A name given to the resource DFT study of structural and electronic properties of [Fe(CO)4(PbX)] complexes (X = O, S, Se and Te): Influence of terminal lead chalcogenide ligands on bonding and stability Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2026 Source A related resource from which the described resource is derived Journal of Molecular Graphics and Modelling;Volume;143;Issue;;Article No.;109250; Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.jmgm.2025.109250" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.jmgm.2025.109250</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105024336276?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105024336276?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 Immanuel S., PG and Research Department of Chemistry, St. Joseph's College of Arts and Science (Autonomous), Tamil Nadu, Cuddalore, 607001, India, PG and Research Department of Chemistry, Government Arts College, C-Mutlur, Tamil Nadu, Chidambaram, 608102, India; Manivarman S., PG and Research Department of Chemistry, Government Arts College, C-Mutlur, Tamil Nadu, Chidambaram, 608102, India; Sivan A.K., Department of Chemistry, MES College Marampally, Aluva, Kerala, Ernakulam, 683 105, 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; Paularokiadoss F., PG and Research Department of Chemistry, St. Joseph's College of Arts and Science (Autonomous), Tamil Nadu, Cuddalore, 607001, 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 Density Functional Theory (DFT) calculations at the B3LYP level were performed to investigate the structural and electronic properties of axial and equatorial isomers of [Fe(CO)4(PbX)] complexes, where X = O, S, Se, and Te. Total energy evaluations indicate that equatorial isomers are generally more stable than their axial counterparts. Detailed bonding analysis was carried out using Natural Population Analysis (NPA) and Energy Decomposition Analysis (EDA), providing insight into the nature of the FePbX interactions. The FePbX bond strengths were further assessed through Wiberg Bond Index (WBI) calculations. Frontier Molecular Orbital (FMO) analysis revealed HOMOLUMO gaps ranging from 3.04 to 3.97 eV, all of which are narrower than the corresponding gap in Fe(CO)5, suggesting enhanced electronic reactivity due to PbX substitution. Natural Bond Orbital (NBO) analysis indicated a greater electron density contribution from the Pb atom to the FePb bond, whereas for FeC bonds, carbon atoms contributed more significantly than Pb. These results collectively highlight the influence of terminal lead chalcogenide ligands on both the geometric and electronic structure of iron carbonyl complexes. 2025 Elsevier Inc. Subject The topic of the resource EDA; Iron carbonyl complexes; Lead chalcogenide ligands; NBO; WBI Publisher An entity responsible for making the resource available Elsevier Inc. Relation A related resource ISSN: 10933263; CODEN: JMGMF 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