Structural and vibrational study of PCBM
The 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-consu...
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| Format: | Article |
| Language: | English |
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2011
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| Online Access: | http://eprints.uanl.mx/8925/1/Structural%20and%20Vibrational%20Study%20of%20PCBM.pdf |
| _version_ | 1824370870334783488 |
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| author | Tlahuice Flores, Alfredo Mejía Rosales, Sergio |
| author_facet | Tlahuice Flores, Alfredo Mejía Rosales, Sergio |
| author_sort | Tlahuice Flores, Alfredo |
| collection | Repositorio Institucional |
| description | The 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. |
| format | Article |
| id | eprints-8925 |
| institution | UANL |
| language | English |
| publishDate | 2011 |
| record_format | eprints |
| spelling | eprints-89252017-01-13T20:40:29Z http://eprints.uanl.mx/8925/ Structural and vibrational study of PCBM Tlahuice Flores, Alfredo Mejía Rosales, Sergio Q Ciencias en General QC Física The 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. 2011 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/8925/1/Structural%20and%20Vibrational%20Study%20of%20PCBM.pdf http://eprints.uanl.mx/8925/1.haspreviewThumbnailVersion/Structural%20and%20Vibrational%20Study%20of%20PCBM.pdf Tlahuice 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 |
| spellingShingle | Q Ciencias en General QC Física Tlahuice Flores, Alfredo Mejía Rosales, Sergio Structural and vibrational study of PCBM |
| thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
| title | Structural and vibrational study of PCBM |
| title_full | Structural and vibrational study of PCBM |
| title_fullStr | Structural and vibrational study of PCBM |
| title_full_unstemmed | Structural and vibrational study of PCBM |
| title_short | Structural and vibrational study of PCBM |
| title_sort | structural and vibrational study of pcbm |
| topic | Q Ciencias en General QC Física |
| url | http://eprints.uanl.mx/8925/1/Structural%20and%20Vibrational%20Study%20of%20PCBM.pdf |
| work_keys_str_mv | AT tlahuicefloresalfredo structuralandvibrationalstudyofpcbm AT mejiarosalessergio structuralandvibrationalstudyofpcbm |