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

被引：1
|
作者：
Bijani, Dorna [1 ]
Ghiasi, Reza [2 ]
Baniyaghoob, Sahar [1 ]
机构：
[1] Islamic Azad Univ, Dept Chem, Sci & Res Branch, Tehran, Iran
[2] Islamic Azad Univ, Dept Chem, East Tehran Branch, Tehran, Iran
来源：
OPTICAL AND QUANTUM ELECTRONICS | 2023年 / 55卷 / 12期
关键词：
Tricarbonylchromium complex; Corannulene; Solvent effect; Static and dynamic polarizability; Static and dynamic first hyperpolarzability; Reduced density gradient (RDG); DIFFERENTIAL-OVERLAP TECHNIQUE; TRANSITION-METAL-COMPLEXES; GAUSSIAN-BASIS SETS; ELECTRONIC-PROPERTIES; INTERMEDIATE NEGLECT; ABSORPTION-SPECTRA; MOLECULAR CALCULATIONS; SOLVENT POLARITY; CHEMICAL-SHIFTS; C-20; BOWL;
D O I：
10.1007/s11082-023-05368-6
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
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)(eta(6)- 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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页数：13
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