{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T12:05:16Z","timestamp":1791374716075,"version":"4.3.1"},"reference-count":69,"publisher":"Wiley","issue":"18","license":[{"start":{"date-parts":[[2025,7,2]],"date-time":"2025-07-02T00:00:00Z","timestamp":1751414400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,7,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p>The present work purposes and establishes an accurate prediction of HOMO\u2013LUMO energies of thiophene\u2010, selenophene\u2010, and tellurophene\u2010based helicenes using 15 different DFT methodologies. DFT functionals used in this work are PBE, PBE0, B3LYP, B3LYP\u2010D, B3LYP\u2010D3, M06, MN15, HSE06, LC\u2010BLYP, CAM\u2010B3LYP, LC\u2010\u03c9PBE, \u03c9\u039297XD and B2PLYP. DFT HOMO\u2013LUMO gaps are compared with the fundamental gaps calculated at the CCSD(T) level of theory. The LANL2DZ basis set is used for tellurium atoms, and the 6\u2013311++G(d,p) basis set is used for other elements. Statistical error analysis suggests that the HOMO\u2013LUMO energy gaps can be accurately obtained using \u03c9B97XD functional, with geometry optimization performed at the same theoretical level. However, geometry optimization using the B3LYP functional, followed by single\u2010point energy calculation with the \u03c9B97XD functional, provides a more cost\u2010effective method with similar accuracy for energy gap prediction. HOMO\u2013LUMO gaps of telluro[n]helicenes ([n]TeH) are redshifted compared with their S\u2010 and Se\u2010analogs. Tellurophene\u2010based helicenes ([n]TeH) systems are easy to oxidize in contrast to their S\u2010 and Se\u2010analogs. Dimerization studies have found that substituted [7]TeH<jats:sup>\u2022+<\/jats:sup> is more stable in dichloromethane than its S\u2010 and Se\u2010analogs. The CAM\u2010B3LYP and \u03c9\u039297XD functionals are used in conjunction with the TDDFT procedure to explore the excited states of [n]TeH radical cations. These radical cation systems showed better absorption in the infrared range than S\u2010 and Se\u2010systems. Overall, our benchmarking studies lead to an accurate prediction of HOMO\u2013LUMO gaps of [<jats:italic>n<\/jats:italic>]TeH. Further, this study demonstrates the potential of Te\u2010based helical structures to create versatile next\u2010generation organic materials.<\/jats:p>","DOI":"10.1002\/jcc.70175","type":"journal-article","created":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T02:38:41Z","timestamp":1751510321000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Accurate Prediction of <scp>HOMO<\/scp>\u2013<scp>LUMO<\/scp> Gap Using <scp>DFT<\/scp> Functional and Application to Next\u2010Generation Organic Telluro[n]Helicenes Materials"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1214-5541","authenticated-orcid":false,"given":"Rahul","family":"Kumar","sequence":"first","affiliation":[{"name":"Homi Bhabha National Institute, Training School Complex  Mumbai India"},{"name":"Bhabha Atomic Research Centre  Mumbai 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