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.

[Mn2Ga4Sn4S20]8− T3 supertetrahedral nanocluster directed by a series of transition metal complexes

2015 ◽  
Vol 44 (5) ◽  
pp. 2416-2424 ◽  
Author(s):  
Cheng-Yang Yue ◽  
Xiao-Wu Lei ◽  
Li-Juan Feng ◽  
Chen Wang ◽  
Ya-Ping Gong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Nonlinear Optical ◽  
Second Order ◽  
Luminescence Properties ◽  
Thermal Stabilities ◽  
Tin Sulfides

Three new manganese gallium tin sulfides based on T3 supertetrahedral nanocluster of [Mn2Ga4Sn4S20]8− have been solvothermally synthesized and structurally characterized. The photocatalytic, second-order nonlinear optical and luminescence properties, as well as thermal stabilities of the title compounds were also studied.

Three transition metal complexes with uncoordinated carboxyl groups: synthesis, structures, and luminescence properties

2014 ◽  
Vol 39 (5) ◽  
pp. 559-566 ◽  
Author(s):  
Sen Su ◽  
Mei-ling Cheng ◽  
Yanqiu Ren ◽  
Changwei Zhai ◽  
Feng Tao ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Luminescence Properties ◽  
Carboxyl Groups

About the electronic and photophysical properties of iridium(iii)-pyrazino[2,3-f][1,10]-phenanthroline based complexes for use in electroluminescent devices

2016 ◽  
Vol 18 (2) ◽  
pp. 726-734 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Luis Sanhueza ◽  
Iván González ◽  
Paulina Dreyse ◽  
Alejandro Toro-Labbé
Keyword(s):  
Transition Metal ◽  
Quantum Chemistry ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Photophysical Properties ◽  
Luminescence Properties ◽  
Electrochemical Cells ◽  
Electroluminescent Devices ◽  
Quantum Chemistry Calculations ◽  
Ionic Transition

Quantum chemistry calculations were used to investigate the electronic and luminescence properties of cyclometalated Iridium(iii) complexes to be used as ionic transition metal complexes in light electrochemical cells.

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.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

Synthesis, Characterization and in vitro Biological Evaluation of a New Schiff Base Derived from Drug and its Complexes with Transition Metal Ions

2018 ◽  
Vol 69 (7) ◽  
pp. 1678-1681
Author(s):  
Amina Mumtaz ◽  
Tariq Mahmud ◽  
M. R. J. Elsegood ◽  
G. W. Weaver
Keyword(s):  
Schiff Base ◽  
Transition Metal ◽  
Metal Ions ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Free Ligand ◽  
Transition Metal Ions ◽  
Biological Evaluation ◽  
Pyridoxal Hydrochloride

New series of copper (II), cobalt (II), zinc (II), nickel (II), manganese (II), iron (II) complexes of a novel Schiff base were prepared by the condensation of sulphadizine and pyridoxal hydrochloride. The ligand and metal complexes were characterized by utilizing different instrumental procedures like microanalysis, thermogravimetric examination and spectroscopy. The integrated ligand and transition metal complexes were screened against various bacteria and fungus. The studies demonstrated the enhanced activity of metal complexes against reported microbes when compared with free ligand.

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