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Theoretical study on photophysical property of C60M(CO)5 (M=Cr, Mo and W)

  • Articles/Physical Chemistry
  • Published:
Chinese Science Bulletin

Abstract

Configurations of three η 2 models of transition-metal [60]fullerene derivatives C60M(CO)5 (M=Cr, Mo and W) have been optimized at B3LYP/LanL2DZ level. On the basis of the optimized geometrical structures, their electronic spectra and the frequency dependence of third-order nonlinear optical polarizabilities γ in different optical processes of third-harmonic generation (THG), electric-field-induced second-harmonic generation (EFISHG) and degenerate four-wave mixing (DFWM) are calculated by using TDB3LYP model based on LanL2DZ level coupled with the SOS (sum-over-state) method. The obtained results show that their electronic spectra have a red shift compared with that of [60]fullerene and different transition-metal functional groups added to C60 cage may result in different spectrum properties. For the three studied species, (η 2-C60)Mo(CO)5 has the largest third-order nonlinear optical polarizability.

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Authors and Affiliations

  1. College of Chemistry and Environment Science, Nanjing Normal University, Nanjing, 210097, China

    XiaoDong Li

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  1. XiaoDong Li
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Correspondence to XiaoDong Li.

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Supported by the Startup Fund for Outstanding Persons of Nanjing Normal University (Grant No. 2005103XGQ2B83)

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Li, X. Theoretical study on photophysical property of C60M(CO)5 (M=Cr, Mo and W). Chin. Sci. Bull. 53, 3281–3286 (2008). https://doi.org/10.1007/s11434-008-0465-4

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  • DOI: https://doi.org/10.1007/s11434-008-0465-4

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