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

被引：2

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.

引用

页数：13

共 89 条

[11] Solvents effect on the absorption and fluorescence spectra of 7-diethylamino-3-thenoylcoumarin: Evaluation and correlation between solvatochromism and solvent polarity parameters [J].

Basavaraja, Jana ;

Inamdar, S. R. ;

Kumar, H. M. Suresh .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 137 :527-534

[12] NOTE ON EVALUATION OF SOLVENT SHIFTS IN IR SPECTROSCOPY [J].

BEKAREK, V ;

MIKULECKA, A .

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1978, 43 (11) :2879-2884

[13] DOUBLE-QUANTUM LIGHT SCATTERING BY MOLECULES [J].

BERSOHN, R ;

PAO, YH ;

FRISCH, HL .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (09) :3184-&

[14] Solvent effects for vertical absorption and emission processes in solution using a self-consistent state specific method based on constrained equilibrium thermodynamics [J].

Bi, Ting-Jun ;

Xu, Long-Kun ;

Wang, Fan ;

Li, Xiang-Yuan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (19) :13178-13190

[15] Planar chiral arene chromium(0) complexes:: potential ligands for asymmetric catalysis [J].

Bolm, C ;

Muñiz, K .

CHEMICAL SOCIETY REVIEWS, 1999, 28 (01) :51-59

[16]

Buckingham A., 1967, Adv. Chem. Phys, V12, P107, DOI DOI 10.1002/9780470143582.CH2

[17] Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model [J].

Cossi, M ;

Rega, N ;

Scalmani, G ;

Barone, V .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2003, 24 (06) :669-681

[18] CONVERGING SCF CALCULATIONS ON EXCITED-STATES [J].

DEMELLO, PC ;

HEHENBERGER, M ;

ZERNER, MC .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 21 (01) :251-257

[19] Water Solvent Effect on Theoretical Evaluation of 1H NMR Chemical Shifts: o-Methyl-Inositol Isomer [J].

Dos Santos, Helio F. ;

Chagas, Marcelo A. ;

De Souza, Leonardo A. ;

Rocha, Willian R. ;

De Almeida, Mauro V. ;

Anconi, Cleber P. A. ;

De Almeida, Wagner B. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (14) :2839-2846

[20] Binding of transition-metal ions to curved π surfaces:: Corannulene and coronene [J].

Dunbar, RC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (42) :9809-9819

← 1 2 3 4 5 6 7 8 9 →