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

[1] Engineering electronic structure of a fullerene C20 bowl with germanium impurities [J].

Ajeel, Fouad Nimr .

CHINESE JOURNAL OF PHYSICS, 2017, 55 (05) :2134-2143

[2] Fluorine effect on pericyclic and pseudopericyclic processes: Evidences and ab initio theory [J].

Akilandeswari, Lakshminarayanan ;

Jaccob, Madhavan ;

Venuvanalingam, Ponnambalam .

JOURNAL OF CHEMICAL SCIENCES, 2009, 121 (05) :859-866

[3] Solvent effects in molecular hyperpolarizability calculations [J].

Allin, SB ;

Leslie, TM ;

Lumpkin, RS .

CHEMISTRY OF MATERIALS, 1996, 8 (02) :428-432

[4] MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine [J].

Alver, Ozgur ;

Parlak, Cemal ;

Ramasami, Ponnadurai .

ADSORPTION SCIENCE & TECHNOLOGY, 2018, 36 (1-2) :788-796

[5] Ab initio calculation of bowl, cage, and ring isomers of C20 and C20- -: art. no. 204109 [J].

An, W ;

Gao, Y ;

Bulusu, S ;

Zeng, XC .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (20)

[6]

[Anonymous], 2001, Handbook of Advanced Electronic and Photonic Materials and Devices

[7] Solvent effects on hydrogen bonds - A theoretical study [J].

Aquino, AJA ;

Tunega, D ;

Haberhauer, G ;

Gerzabek, MH ;

Lischka, H .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (09) :1862-1871

[8] DFT studies on solvent dependence of electronic absorption spectra of free-base and protonated porphyrin [J].

Aydin, Metin ;

Akins, Daniel L. .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2018, 1132 :12-22

[9] INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP THEORY FOR TRANSITION-METAL COMPLEXES - FE, CO AND CU CHLORIDES [J].

BACON, AD ;

ZERNER, MC .

THEORETICA CHIMICA ACTA, 1979, 53 (01) :21-54

[10] Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model [J].

Barone, V ;

Cossi, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (11) :1995-2001

← 1 2 3 4 5 6 7 8 9 →