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In this work, we address this gap through a combined experimental and theoretical investigation of two new coordination complexes, [Fe(N3L1)(HN3L1)]Cl4.4(H2O) (complex 1) and [Co(HN3L1)(H2O)2Cl]Cl2.3(H2O) (complex 2), derived from the previously unexplored 4-imidazole-2,6-di(pyrazinyl)pyridine ligand. Single-crystal X-ray diffraction reveals extensive supramolecular architectures stabilized by \u03c0\u00b7\u00b7\u00b7\u03c0 stacking and hydrogen bonding involving lattice water molecules and chloride counterions. Hirshfeld surface analysis and 2D fingerprint plots quantify the dominant intermolecular contacts, while molecular electrostatic potential, Quantum Theory of Atoms in Molecules, and NCI plot calculations confirm significant anion\u00b7\u00b7\u00b7\u03c0 and lone-pair\u00b7\u00b7\u00b7\u03c0 interactions in the solid state. Optical absorption studies yield band gaps of 2.02 and 2.16 eV for complexes 1 and 2, respectively, positioning them for visible-light applications. Fabricated Schottky barrier diodes (ITO\/sample\/Au) demonstrate rectifying behavior, with device 1 exhibiting a rectification ratio of approximately 66 and a conductivity of 9.2 \u00d7 10\u20135 S m\u20131, outperforming device 2 (rectification ratio \u223c17, conductivity 1.14 \u00d7 10\u20135 S m\u20131). Periodic DFT calculations reveal that the superior electrical performance of complex 1 stems from localized intra-gap states associated with the deprotonated imidazolyl moiety, which facilitate charge transport through hopping mechanisms. These findings elucidate the crucial role of molecular packing and ligand deprotonation in tuning charge transport in functional metal\u2013organic materials.<\/jats:p>","DOI":"10.1021\/acs.jpcc.6c04146","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T12:02:25Z","timestamp":1788955345000},"page":"13363-13380","source":"Crossref","is-referenced-by-count":0,"title":["From Molecular\nCrystals to Electronic Devices: Investigating\nStructure\u2013Property Relationships of Iron(III) and Cobalt(II)\nCoordination Complexes"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-0493-4444","authenticated-orcid":true,"given":"Subhajit","family":"Saha","sequence":"first","affiliation":[{"name":"Jadavpur University , , ,","place":["Kolkata, India, 700032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samit","family":"Pramanik","sequence":"additional","affiliation":[{"name":"Alipurduar Government Engineering and Management College , , ,","place":["Bakla, India, 736206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sudipta","family":"Pathak","sequence":"additional","affiliation":[{"name":"Haldia Government College , , Debhog , , ,","place":["Purba Medinipur, West Bengal, India, 721657"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Riya","family":"Sadhukhan","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Kharagpur , , ,","place":["Kharagpur, India, 721302"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1828-9837","authenticated-orcid":true,"given":"Arnab","family":"Ghosh","sequence":"additional","affiliation":[{"name":"Department of Physics and Natural Science Research Centre of Belda College under Vidyasagar University , , ,","place":["Belda, West Bengal, India, 721424"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5891-6172","authenticated-orcid":true,"given":"Dipak K.","family":"Goswami","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Kharagpur , , ,","place":["Kharagpur, India, 721302"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9557-3914","authenticated-orcid":true,"given":"Hon Man","family":"Lee","sequence":"additional","affiliation":[{"name":"National Changhua University of Education , , ,","place":["Changhua, Taiwan, 50058"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8131-0315","authenticated-orcid":true,"given":"Joaqui\u0301n","family":"Ortega-Castro","sequence":"additional","affiliation":[{"name":"Universitat de Les Illes Balears , , Crta. deValldemossa km 7.5 , , ,","place":["Palma de Mallorca, (Baleares), Spain, 07122"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0827-8504","authenticated-orcid":true,"given":"Rosa M.","family":"Gomila","sequence":"additional","affiliation":[{"name":"Universitat de Les Illes Balears , , Crta. deValldemossa km 7.5 , , ,","place":["Palma de Mallorca, (Baleares), Spain, 07122"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7840-2139","authenticated-orcid":true,"given":"Antonio","family":"Frontera","sequence":"additional","affiliation":[{"name":"Universitat de Les Illes Balears , , Crta. deValldemossa km 7.5 , , ,","place":["Palma de Mallorca, (Baleares), Spain, 07122"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7993-7426","authenticated-orcid":true,"given":"Subrata","family":"Mukhopadhyay","sequence":"additional","affiliation":[{"name":"Jadavpur University , , ,","place":["Kolkata, India, 700032"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"issue":"9","key":"2026092408090058200_cit1","doi-asserted-by":"publisher","first-page":"2599","DOI":"10.3390\/molecules26092599","article-title":"Simple\nSynthesis of Red Iridium(III) Complexes with Sulfur-Contained Four-Membered\nAncillary Ligands for OLEDs","volume":"26","author":"Mao","year":"2021","journal-title":"Molecules"},{"issue":"31","key":"2026092408090058200_cit2","doi-asserted-by":"publisher","first-page":"5368","DOI":"10.1002\/adma.201306133","article-title":"Recent Advances\nin Transition Metal\nComplexes and Light-Management Engineering in Organic Optoelectronic\nDevices","volume":"26","author":"Choy","year":"2014","journal-title":"Adv. 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