Structural and vibrational study of PCBM

dc.creatorTlahuice Flores, Alfredo
dc.creatorMejía Rosales, Sergio
dc.date2011
dc.date.accessioned2017-03-06T12:07:03Z
dc.date.available2017-03-06T12:07:03Z
dc.identifierhttp://eprints.uanl.mx/8925/1/Structural%20and%20Vibrational%20Study%20of%20PCBM.pdf
dc.identifierTlahuice Flores, Alfredo y Mejía Rosales, Sergio (2011) Structural and vibrational study of PCBM. Journal of Chemistry and Chemical Engineering, 5 (11). pp. 1034-1040. ISSN 1934-7375
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/248203
dc.descriptionThe 1-(3-methoxycarbonyl) propyl-1-phenyl-(6,6)C61 (also called PCBM) is a C60 derivative widely used as an electron-acceptor in organic solar cells. To date, all the infrared spectra reported are experimental, mainly because of the calculations needed to study these structures are highly time-consuming. In this report we address for the first time the infrared spectrum calculation of PCBM with Cs symmetry by using the PW91/dnp level as implemented in the Dmol3 code. In this calculation we have found two intense peaks in the IR spectrum, that agree fairly with the 1187 and 1787 cm-1 measured experimentally.
dc.formattext
dc.languageen
dc.relationhttp://eprints.uanl.mx/8925/
dc.rightscc_by_nc_nd
dc.subjectQ Ciencias en General
dc.subjectQC Física
dc.titleStructural and vibrational study of PCBM
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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