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A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex

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Abstract

The current investigation, interaction of Cr(CO)3 fragment with corannulene was examined at the B3LYP*/6-311G(d,p) level of theory. C-PCM study of the formed Cr(CO)3(η6- corannulene) complex was reported. Independent and dependent-frequency isotropic polariazability and first hyperpolarizability values of this complex were calculated. The solvent effect on these data were examined using conductor polarizable continuum model (C-PCM). Correlations of the energetics, electronic and optical properties with modified-Buckingham function (Fmodified-Buckingham) were illustrated. Reduced density gradient (RDG) was employed to analyze the interaction between Cr(CO)3 fragment with corannulene.

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  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Dorna Bijani & Sahar Baniyaghoob

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Reza Ghiasi

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  1. Dorna Bijani
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DB: methodology, data curation, writing, review and editing. RG: supervision, conceptualization, data curation, investigation, formal analysis. SB: methodology, writing, review and editing.

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Bijani, D., Ghiasi, R. & Baniyaghoob, S. A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex. Opt Quant Electron 55, 1074 (2023). https://doi.org/10.1007/s11082-023-05368-6

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