Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2′-bipyridine)-Metal Complexes

2021 ◽  
Author(s):  
Robin Grotjahn ◽  
Martin Kaupp
Keyword(s):  
Metal Complexes ◽  
Hybrid Functional ◽  
Phosphorescence Spectra

scholarly journals Synthesis, Spectroscopy, Theoretical, and Electrochemical Studies of Zn(II), Cd(II), and Hg(II) Azide and Thiocyanate Complexes of a New Symmetric Schiff-Base Ligand

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Morteza Montazerozohori ◽  
Kimia Nozarian ◽  
Hamid Reza Ebrahimi
Keyword(s):  
Schiff Base ◽  
Metal Complexes ◽  
Schiff Base Ligand ◽  
Structural Parameters ◽  
Free Ligand ◽  
Basis Set ◽  
Cyclic Voltammograms ◽  
Hybrid Functional ◽  
Ft Ir ◽  
C Nmr

Synthesis of zinc(II)/cadmium(II)/mercury(II) thiocyanate and azide complexes of a new bidentate Schiff-base ligand (L) with general formula of MLX2(M = Zn(II), Cd(II), and Hg(II)) in ethanol solution at room temperature is reported. The ligand and metal complexes were characterized by using ultraviolet-visible (UV-visible), Fourier transform infrared (FT-IR),1H- and13C-NMR spectroscopy and physical characterization, CHN analysis, and molar conductivity.1H- and13C-NMR spectra have been studied in DMSO-d6. The reasonable shifts of FT-IR and NMR spectral signals of the complexes with respect to the free ligand confirm well coordination of Schiff-base ligand and anions in an inner sphere coordination space. The conductivity measurements as well as spectral data indicated that the complexes are nonelectrolyte. Theoretical optimization on the structure of ligand and its complexes was performed at the Becke’s three-parameter hybrid functional (B3) with the nonlocal correlation of Lee-Yang-Parr (LYP) level of theory with double-zeta valence (LANL2DZ) basis set using GAUSSIAN 03 suite of program, and then some theoretical structural parameters such as bond lengths, bond angles, and torsion angles were obtained. Finally, electrochemical behavior of ligand and its complexes was investigated. Cyclic voltammograms of metal complexes showed considerable changes with respect to free ligand.

scholarly journals DFT vs. TDDFT vs. TDA to simulate phosphorescence spectra of Pt- and Ir-based complexes

2021 ◽  
Author(s):  
Romain Schira ◽  
Camille Latouche
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Luminescence Properties ◽  
Phosphorescence Spectra

A quantum investigation of the optical (mainly luminescence) properties of twelve transition metal complexes using DFT, TDDFT and TDA computations is presented. Unrestricted DFT and TDA outperform TDDFT for the investigated complexes especially when an Ir centre is present.

Design and synthesis of porous 3D MOFs hybrid functional materials encapsulating macrocyclic metal complexes

2018 ◽  
Vol 94 ◽  
pp. 114-118
Author(s):  
Yu Li ◽  
Xun-Zhong Zou ◽  
Wen-Da Qiu ◽  
Ao You ◽  
Ze-Ming Zhang ◽  
...  
Keyword(s):  
Metal Complexes ◽  
Functional Materials ◽  
Hybrid Functional ◽  
Design And Synthesis

Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

2020 ◽  
Vol 7 (3) ◽  
pp. 786-794 ◽  
Author(s):  
Jingqi Han ◽  
Kin-Man Tang ◽  
Shun-Cheung Cheng ◽  
Chi-On Ng ◽  
Yuen-Kiu Chun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Carbene Complexes ◽  
New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

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