{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,11,15]],"date-time":"2023-11-15T18:17:11Z","timestamp":1700072231525},"reference-count":54,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2008,10,22]],"date-time":"2008-10-22T00:00:00Z","timestamp":1224633600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2009,5]]},"abstract":"Abstract<\/jats:title>It has been proved that fullerene derivatives, in which an oligophenylenevinylene (OPV) group is attached to C60<\/jats:sub>, present an interesting photophysical phenomenon and can be incorporated into photovoltaic cells. In these systems, the OPV acts as electron donor upon excitation, and then fullerene absorbs photoexcited electrons. These new organic semiconductor materials offer the prospect of lower manufacturing costs and they present several advantages: easy fabrication, large area, flexible and light weight devices when compared with inorganic counter parts. In the present theoretical study, oligomeric chains of p<\/jats:italic>\u2010phenylenevinylene (n<\/jats:italic>\u2010PPV, n<\/jats:italic> = 3\u20138 units) and C60<\/jats:sub>\u2010OPV hybrids have been studied by density functional theory (DFT). Electronic properties such as electronic absorption and emission spectra were calculated in order to determinate how the increment of spectroscopic units affects their electronic behavior. These properties were carried out with time dependent\u2010density functional theory (TD\u2010DFT) and ZINDO semiempirical method. The theoretical calculations of the structural properties of n<\/jats:italic>\u2010PPV and fullerene\u2010OPV hybrids were obtained using PBE1PBE\/6\u201031G and ONIOM two\u2010layered version, respectively. All calculations were done with Gaussian 03W program package. \u00a9 2008 Wiley periodicals, Inc. 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