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Employing density functional theory calculations, the interaction between PBQX (X = 5\u2010F, 6\u2010F, 5\u2010Cl, 5\u2010Br, 6\u2010Cl, 6\u2010Br) electron donors and two well\u2010known electron acceptors (Y6 and BTP\u20104Br) is systematically analyzed. Variations in the halogen atoms of donor compounds are examined to assess their impact on the electronic structure of donor\u2013acceptor complexes. Halogen atoms (F, Cl, Br) in quinoxylated donors influence weak interactions, crucial for charge transport. Since dipole moment and intermolecular electric field play a significant role in molecular packing and exciton separation, they are also studied, predicting the best performance of PBQ6\u2010F compared to PBQ5\u2010F. Generally transition density matrix, hole\u2013electron analysis, and charge transfer states in complexes corroborate the better behavior of PBQ6\u2010F over PBQ5\u2010F. Finally, all these findings are reflected in the kinetic study, carried out through Marcus theory for the different donor\u2013acceptor combinations analyzed in this work, which could have implications for future experimental studies. As demonstrated by systematic studies such as the present one, variations in halogen atoms shed light on to propose possible donor\u2013acceptor combinations in organic solar cells.<\/jats:p>","DOI":"10.1002\/cphc.202500412","type":"journal-article","created":{"date-parts":[[2025,8,25]],"date-time":"2025-08-25T15:20:21Z","timestamp":1756135221000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Insights into Halogen Atom Effects on Donor\u2013Acceptor Complexes in Organic Solar Cells: A Density Functional Theory Study on Quinoxylated Donors Family"],"prefix":"10.1002","volume":"26","author":[{"given":"Alessandro","family":"Romo\u2010Guti\u00e9rrez","sequence":"first","affiliation":[{"name":"Departamento de Ciencias Exactas y Tecnolog\u00eda Centro Universitario de los Lagos Universidad de Guadalajara  Enrique D\u00edaz de Le\u00f3n 1144 Lagos de Moreno 47460 Jalisco M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zuriel Natanael","family":"Cisneros\u2010Garc\u00eda","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Exactas y Tecnolog\u00eda Centro Universitario de los Lagos Universidad de Guadalajara  Enrique D\u00edaz de Le\u00f3n 1144 Lagos de Moreno 47460 Jalisco M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carlos Iv\u00e1n","family":"M\u00e9ndez\u2010Barrientos","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Exactas y Tecnolog\u00eda Centro Universitario de los Lagos Universidad de Guadalajara  Enrique D\u00edaz de Le\u00f3n 1144 Lagos de Moreno 47460 Jalisco M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6828-0307","authenticated-orcid":false,"given":"Jaime Gustavo","family":"Rodriguez\u2010Zavala","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Exactas y Tecnolog\u00eda Centro Universitario de los Lagos Universidad de Guadalajara  Enrique D\u00edaz de Le\u00f3n 1144 Lagos de Moreno 47460 Jalisco M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,8,25]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/en15166098"},{"key":"e_1_2_9_3_1","doi-asserted-by":"crossref","unstructured":"C.Soumya B.Deepanraj J.Ranjitha inAIP Conference Proceedings vol2396 AIP Publishing Melville NY USA2021.","DOI":"10.1063\/5.0066291"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201701791"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apenergy.2019.114429"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.3390\/polym15010164"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.energyfuels.1c02260"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8RA09292C"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2022.2135466"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2023.107382"},{"key":"e_1_2_9_11_1","first-page":"114581","volume-title":"Computational And Theoretical Chemistry","author":"Cisneros\u2010Garca Z.","year":"2024"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00250D"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2018.08.009"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3CP53268B"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1557\/JMR.2004.0252"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2022.110609"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/asia.201900795"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.macromol.8b00326"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202104161"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.934203"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2023.108462"},{"key":"e_1_2_9_22_1","first-page":"2612","volume":"6","author":"El Assyry A.","year":"2015","journal-title":"J. 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