Crystal structure, spectroscopic characterization and computational studies of a Re(I) tricarbonyl-diimine complex with the N,N'-bis (2-methylbenzaldehyde)-1,2-diiminoethane Schiff base

被引：4

作者：

Rostami-Vartooni, Akbar ^{[1
]}

Mirkhani, Valiollah ^{[2
]}

Rudbari, Hadi Amiri ^{[2
]}

Moghadam, Ahmad Jamali ^{[2
]}

机构：

[1] Univ Qom, Fac Sci, Dept Chem, Qom 37185359, Iran

[2] Univ Isfahan, Fac Chem, Esfahan 8174673441, Iran

来源：

POLYHEDRON | 2014年 / 76卷

关键词：

Tricarbonylrhenium(I) complexes; Diimine ligands; X-ray crystallography; TD-DFT; Electronic transition; LIGANDS; DFT; SULFONAMIDES; CATALYST; RHENIUM;

D O I：

10.1016/j.poly.2014.03.042

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The synthesis, structure and spectroscopic properties of a tricarbonylrhenium(l) complex with the N,N'-bis(2-methylbenzaldehyde)-1,2-diiminoethane Schiff base ligand have been investigated. This complex was characterized by FT-IR, NMR, UV-Vis spectroscopy and X-ray crystallography. Optimized geometric parameters and electronic properties of the synthesized compound and some similar Re(I) tricarbonyl complexes were obtained. The low lying electronic transition energies of the complexes have been determined with the time dependent density functional theory method. The calculations showed that in the complexes the HOMOs cover the Re atom, carbonyl groups and chlorine p orbitals, while the LUMOs are mainly localized on the diimine ligand as a it orbital. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：22 / 28

页数：7

共 38 条

[31] Stoe & Cie, 2005, XAREA
[32] Photophysical investigations of rhenium(I)Cl(CO)3(phenanthroline) complexes
Striplin, DR
Crosby, GA
[J]. COORDINATION CHEMISTRY REVIEWS, 2001, 211 : 163 - 175
[33] DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P∧P ancillary ligands
Su, Juanjuan
Shi, Lili
Sun, Xiaobo
Guan, Wei
Wu, Zhijian
[J]. DALTON TRANSACTIONS, 2011, 40 (42) : 11131 - 11137
[34] Syntheses and characterization of novel tri- and hexa-nuclear zinc complexes with biomimetic chelate ligands
Uhlenbrock, S
Wegner, R
Krebs, B
[J]. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1996, (18): : 3731 - 3736
[35] Ultrafast ligand-to-ligand electron and energy transfer in the complexes fac-[ReI(L)(CO)3(bpy)]n+
Vlcek, A
Busby, M
[J]. COORDINATION CHEMISTRY REVIEWS, 2006, 250 (13-14) : 1755 - 1762
[36] Excited state properties of organometallic compounds of rhenium in high and low oxidation states
Vogler, A
Kunkely, H
[J]. COORDINATION CHEMISTRY REVIEWS, 2000, 200 : 991 - 1008
[37] Photoinduced charge separation in R-CO2-Re(CO)3(2,2′-bipyridine) complexes.: Two emitting charge transfer excited states
Wolcan, E
Torchia, G
Tocho, J
Piro, OE
Juliarena, P
Ruiz, G
Féliz, MR
[J]. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 2002, (10): : 2194 - 2202
[38] Effect of ancillary ligands on the photophysical properties of Ru(II) complexes bearing a highly conjugated diimine ligand: A density functional theory study
Yin, Jen-Fu
Bhattacharya, Dibyendu
Thanasekaran, P.
Hsu, Chao-Ping
Tseng, Tien-Wen
Lu, Kuang-Lieh
[J]. INORGANICA CHIMICA ACTA, 2009, 362 (14) : 5064 - 5072

← 1 2 3 4 →