Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc3N@C80 |
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Authors: | Jin‐Yun Wang Chen‐Sheng Lin Min‐Yi Zhang Guo‐Liang Chai Wen‐Dan Cheng |
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Affiliation: | 1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, Fujian, China;2. Graduate School of the Chinese Academy of Sciences, Beijing 100039, China |
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Abstract: | Geometrical structures of three investigated molecules Sc3N@C80, Sc3N@C80‐Fc, and C60‐Fc were optimized by density functional theory (DFT) at the B3LYP/6‐31G* level. Then the time‐dependent DFT was employed to investigate the excited states of these molecules. After exohedral functionalization by ferrocene (Fc‐) group as the electron donor or replacing C60 with Sc3N@C80 as the electron acceptor, the wavelengths of the first one‐photon absorption peak and the strongest two‐photon absorption (2PA) and three‐photon absorption (3PA) peaks shift red. The corresponding cross sections of Sc3N@C80‐Fc in the 2PA and 3PA processes increase as compared with those of Sc3N@C80, which originate from the contributions of charge transfers from Fc‐ group to C80 cage and simultaneously the transfers from the C80 cage to the encapsulated Sc3N cluster. When compared with C60‐Fc, the 2PA and 3PA cross sections of Sc3N@C80‐Fc decrease, which may result from the more negative charge surface of C80 cage in Sc3N@C80‐Fc molecule which blocks the charge transfers from Fc‐ moiety to the C80 cage in the excitation processes by compared with C60‐Fc. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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Keywords: | endohedral metallofullerene two‐/three‐photon absorption time‐dependent density functional theory sum‐over‐states method ferrocene |
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