• Rezultati Niso Bili Najdeni

Synthesis, crystal structure, photophysical properties and theoretical study of a new iridium(III) complex containing 2-phenylbenzothiazole ligand

N/A
N/A
Info
Prenesi
Protected

Academic year: 2022

Share "Synthesis, crystal structure, photophysical properties and theoretical study of a new iridium(III) complex containing 2-phenylbenzothiazole ligand"

Copied!
5
0
0

Nalaganje.... (ogled polnega besedila zdaj)

Prenesite zdaj ( 5 Strani )

Celotno besedilo

(1)

Synthesis, crystal structure, photophysical properties and theoretical study of a new iridium(III) complex containing

2-phenylbenzothiazole ligand

Yong-Pi Zeng,

1

Cheng-Wei Gao,

1

Liang-Jiang Hu,

1

Hao-Hua Chen,

1

Guang-Ying Chen,

2

Gao-Nan Li

1,*

and Zhi-Gang Niu

1,2,*

1

College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China

2

Key Laboratory of Tropical Medicinal Plant Chemistry of Ministry of Education, Hainan Normal University, Haikou 571158, China

* Corresponding author: E-mail: ligaonan2008@163.com, niuzhigang1982@126.com

Supporting materials

(2)

Table S1 Crystallographic data and structure refinement details for 3.

Empirical formula C40H34F6IrN6PS2

Mr 1000.02

Crystal system Triclinic Space group P1 Wavelength / Å 0.71073 X-radiation (graphite monochromator) Mo-K

T / K 293(2)

a (Å) 10.5274(3) b (Å) 15.7581(6) c (Å) 23.8577(7)

 (°) 88.861(3)

 (°) 85.958(3)

 (°) 82.435(3)

V (Å3) 3913.4(2)

Z 4

Dcalcd (Mg/m3) 1.697

F(000) 1976

(Mo-K)/ mm1 3.627 index ranges 13 ≤ h ≤ 13

19 ≤ k ≤ 19

27 ≤ l ≤ 29

Rint 0.0881

GOF (F2) 0.890

R1a, wR2b (I >2(I)) 0.0616, 0.0781 R1a, wR2b (all data) 0.1507, 0.1041 a R1 = Fo  Fc/|Fo. b wR2 = [w(Fo2  Fc2)2/w(Fo2)]1/2

Table S2 Selected bond distances (Å) and angles (◦) for complex 3.

Ir(1)-N(1) 2.114(9) C(5)-C(6) 1.477(14) Ir(1)-N(2) 2.133(8) C(17)-C(18) 1.413(11) Ir(1)-N(3) 2.056(8) N(4)-C(21) 1.341(11)

Ir(1)-N(5) 2.044(7) N(4)-C(24) 1.451(12) Ir(1)-C(19) 2.022(8) S(1)-C(16) 1.720(11)

Ir(1)-C(38) 1.996(10) S(1)-C(17) 1.715(8) N(3)-Ir(1)-N(5) 170.2(3) N(5)-Ir(1)-C(19) 91.0(3) C(19)-Ir(1)-N(2) 174.6(4) N(5)-Ir(1)-C(38) 80.1(3)

C(38)-Ir(1)-N(1) 173.7(3) C(19)-Ir(1)-C(38) 88.0(3)

N(5)-Ir(1)-N(2) 91.1(3) N(1)-Ir(1)-N(2) 76.5(3) N(5)-Ir(1)-N(1) 101.4(3) N(3)-Ir(1)-N(2) 97.9(3)

(3)

Table S3 Frontier orbital energy and electron density distribution for 3.

Orbital Energy (eV) Composition (%)

Ir Ph-R benzothiazole 2,2'-bipyridine LUMO+3 -1.724 5.11 6.43 13.04 75.46 LUMO+2 -1.835 3.12 28.04 50.40 19.23 LUMO+1 -1.842 2.77 34.59 59.50 4.24

LUMO -2.703 4.70 4.31 0.27 90.78 HOMO -5.351 0.21 91.62 21.72 1.06 HOMO-1 -5.371 4.25 87.40 22.17 1.06 HOMO-2 -6.247 45.69 51.27 5.12 4.87 HOMO-5 -6.523 31.09 6.12 56.55 8.12 HOMO-12 -7.630 17.85 11.50 3.39 69.78

Fig. S1.

1

H NMR of dmabt (1) in CDCl

3

.

(4)

Fig. S2.

13

C NMR of dmabt (1) in CDCl

3

.

Fig. S3.

1

H NMR of [Ir(dmabt)

2

(bipy)][PF

6

] (3) in CDCl

3

.

(5)

Fig. S4.

13

C NMR of [Ir(dmabt)

2

(bipy)][PF

6

] (3) in CDCl

3

.

Reference

Prenesite zdaj ( PDF - 5 Strani - 242.28 KB )

POVEZANI DOKUMENTI

Preparation, Structure, Photoluminescent and Semiconductive Properties, and Theoretical Calculation of a Mononuclear Nickel Complex with 3-Hydroxy-2-methylquinoline-4-carboxylato Ligand

Time-dependent density functional theory (TDDFT) calculation shows that the nature of the photoluminescence of the title compound originates from the ligand-to-ligand charge

Synthesis, Crystal Structure and Antimicrobial Activity of A Linear Trinuclear Nickel(II) Complex with Schiff Base Ligand

Keywords: Nickel(II) complex; Trinuclear complex; Schiff base; Crystal structure; Antibacterial

Effect of fluorinated ligand on structural, electronic and DNA-binding properties of copper paddlewheel complex: synthesis, structure and properties

The electronic absorption spectrum of complex is also different and the mode and extent of DNA-binding ability of complex are significantly altered owing to the presence of

Synthesis, Crystal Structures and Catalytic Oxidation of Manganese(III) Complexes Derived from Salen-Type Schiff Base N,N’-Bis(5-nitrosalicylidene)ethane-1,2-diamine

Catalytic properties for epoxidation of styrene by the complexes using PhIO and NaOCl as oxidant have been studied.. Keywords: Synthesis, Crystal structure, Schiff base,

New Iridium Complex Coordinated with Tetrathiafulvalene Substituted Triazole-pyridine Ligand: Synthesis, Photophysical and Electrochemical properties

A new iridium(III) complex based on the triazole-pyridine ligand with tetrathiafulvalene unit, [ Ir(ppy) 2 (L) ] PF 6 (1), has been synthesized and structurally characterized..

New Iridium Complex Coordinated with Tetrathiafulvalene Substituted Triazole-pyridine Ligand: Synthesis, Photophysical and Electrochemical properties

College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, PR China. * Corresponding author: E-mail:

Synthesis, Crystal Structure and Catalytic Property of a Cobalt(III) Compound Derived From 2-Bromo-N’-(2-Hydroxy-5-Methylbenzylidene)Benzohydrazide

Key Laboratory of Coordination Chemistry and Functional Materials in Universities of Shandong, Department of Chemistry, Dezhou University, Dezhou Shandong.

Synthesis, Crystal Structure, and Hirshfeld Surface Analysis of a New Mixed Ligand Copper(II) Complex

The d norm mapping indicates that strong hydrogen bond interactions, such as O–H···O hydrogen bonding between coordinated/lattice water and carboxylato oxygen and N–H···O