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Herein, six novel NFA molecules <jats:bold>IBRD1<\/jats:bold>\u2013<jats:bold>IBRD6<\/jats:bold> have been designed by structural modification of the terminal moieties from experimentally synthesized A2-A1-D-A1-A2 architecture <jats:bold>IBR<\/jats:bold> for better integration in organic solar cells (OSCs). To exploit the electronic, photophysical and photovoltaic behavior, density functional theory\/time dependent-density functional theory (DFT\/TD-DFT) computations were performed at M06\/6-311G(<jats:italic>d<\/jats:italic>,<jats:italic>p<\/jats:italic>) functional. The geometry, electrical and optical properties of the designed acceptor molecules were compared with reported <jats:bold>IBR<\/jats:bold> architecture. Interestingly, a reduction in bandgap (2.528\u20132.126\u00a0eV), with a broader absorption spectrum, was studied in <jats:bold>IBR<\/jats:bold> derivatives (2.734\u00a0eV). Additionally, frontier molecular orbital findings revealed an excellent transfer of charge from donor to terminal acceptors and the central indenoindene-core was considered responsible for the charge transfer. Among all the chromophores, <jats:bold>IBRD3<\/jats:bold> manifested the lowest energy gap (2.126\u00a0eV) with higher <jats:italic>\u03bb<\/jats:italic><jats:sub><jats:italic>max<\/jats:italic><\/jats:sub> at 734 and 745\u00a0nm in gaseous phase and solvent (chloroform), respectively due to the strong electron-withdrawing effect of five end-capped cyano groups present on the terminal acceptor. The transition density matrix map revealed an excellent charge transfer from donor to terminal acceptors. Further, to investigate the charge transfer and open-circuit voltage (<jats:italic>V<\/jats:italic><jats:sub><jats:italic>oc<\/jats:italic><\/jats:sub>), <jats:bold>PBDBT<\/jats:bold> donor polymer was blended with acceptor chromophores, and a significant <jats:italic>V<\/jats:italic><jats:sub><jats:italic>oc<\/jats:italic><\/jats:sub> (0.696\u20131.854\u00a0V) was observed. Intriguingly, all compounds exhibited lower reorganization and binding energy with a higher exciton dissociation in an excited state. This investigation indicates that these designed chromophores can serve as excellent electron acceptor molecules in organic solar cells (OSCs) that make them attractive candidates for the development of scalable and inexpensive optoelectronic devices.<\/jats:p>","DOI":"10.1038\/s41598-021-99308-7","type":"journal-article","created":{"date-parts":[[2021,10,13]],"date-time":"2021-10-13T17:43:34Z","timestamp":1634147014000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":47,"title":["Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells"],"prefix":"10.1038","volume":"11","author":[{"given":"Muhammad","family":"Khalid","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Momina","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad","family":"Imran","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Fayyaz ur","family":"Rehman","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ataualpa Albert Carmo","family":"Braga","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Safwan","family":"Akram","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2021,10,13]]},"reference":[{"key":"99308_CR1","doi-asserted-by":"publisher","first-page":"904","DOI":"10.1002\/adma.19970091111","volume":"9","author":"O Kohle","year":"1997","unstructured":"Kohle, O., Gr\u00e4tzel, M., Meyer, A. 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