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

被引：0
|
作者：
Dorna Bijani
Reza Ghiasi
Sahar Baniyaghoob
机构：
[1] Islamic Azad University,Department of Chemistry, Science and Research Branch
[2] Islamic Azad University,Department of Chemistry, East Tehran Branch
来源：
Optical and Quantum Electronics | 2023年 / 55卷
关键词：
Tricarbonylchromium complex; Corannulene; Solvent effect; Static and dynamic polarizability; Static and dynamic first hyperpolarzability; Reduced density gradient (RDG);
D O I：
暂无
中图分类号：
学科分类号：
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(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.
引用
收藏
相关论文
共 50 条
  • [1] A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex
    Bijani, Dorna
    Ghiasi, Reza
    Baniyaghoob, Sahar
    OPTICAL AND QUANTUM ELECTRONICS, 2023, 55 (12)
  • [2] C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes
    Asadzadeh, Hedieh
    Ghiasi, Reza
    Yousefi, Mohammad
    Baniyaghoob, Sahar
    MAIN GROUP CHEMISTRY, 2023, 22 (01) : 31 - 41
  • [3] DFT investigation of stability, electronic and optical properties of coordination of C20 corannulene to Fe(CO)4
    Bijani, Dorna
    Ghiasi, Reza
    Baniyaghoob, Sahar
    INORGANIC CHEMISTRY COMMUNICATIONS, 2023, 153
  • [4] A C-PCM Outlook of Structural and Spectroscopic (IR,1H NMR) Properties of [Cp2Mo(6-mercaptopurine)]Cl Complex
    Azari, Maryam
    Ghiasi, Reza
    Mirza, Behrooz
    CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY, 2024, 7 (04): : 2029 - 2035
  • [5] A C-PCM Outlook of Structural and Spectroscopic (IR, 1H NMR) Properties of [Cp2Mo(6-mercaptopurine)]Cl Complex
    Maryam Azari
    Reza Ghiasi
    Behrooz Mirza
    Chemistry Africa, 2024, 7 : 2029 - 2035
  • [6] LINEAR AND NONLINEAR OPTICAL PROPERTIES OFBiB3O6 (BIBO)
    Hellwig, H.
    Liebertz, J.
    Bohaty, L.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1999, 55 : 482 - 483
  • [7] THE PROTONATION OF (C6ET6)CR(CO)3, (C6ET6)W(CO)3 - A C-13 NMR AND EHMO INVESTIGATION
    MAILVAGANAM, B
    SAYER, BG
    MCGLINCHEY, MJ
    ORGANOMETALLICS, 1990, 9 (04) : 1089 - 1093
  • [8] Tailoring the linear and nonlinear optical properties of NiO thin films through Cr3+ doping
    Mohd. Shkir
    V. Ganesh
    S. AlFaify
    I. S. Yahia
    H. Y. Zahran
    Journal of Materials Science: Materials in Electronics, 2018, 29 : 6446 - 6457
  • [9] Tailoring the linear and nonlinear optical properties of NiO thin films through Cr3+ doping
    Shkir, Mohd.
    Ganesh, V.
    AlFaify, S.
    Yahia, I. S.
    Zahran, H. Y.
    JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 2018, 29 (08) : 6446 - 6457
  • [10] Crystal Growth and Linear and Nonlinear Optical Properties of KIO3•Te(OH)6
    Wu, Hongping
    Yu, Hongwei
    Zhang, Weiguo
    Cantwele, Jacqueline
    Poeppelmeier, Kenneth R.
    Pan, Shilie
    Halasyamani, P. Shiv
    CRYSTAL GROWTH & DESIGN, 2017, 17 (08) : 4405 - 4412
12345