التفاصيل البيبلوغرافية
| العنوان: |
A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex. |
| المؤلفون: |
Bijani, Dorna, Ghiasi, Reza, Baniyaghoob, Sahar |
| المصدر: |
Optical & Quantum Electronics; Nov2023, Vol. 55 Issue 12, p1-13, 13p |
| مصطلحات موضوعية: |
OPTICAL properties, CORANNULENE |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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