An insight into fluorescent transition metal complexes

2014 ◽  
Vol 43 (35) ◽  
pp. 13159-13168 ◽  
Author(s):  
Y. Y. Chia ◽  
M. G. Tay
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Delayed Fluorescence ◽  
Dual Emissions ◽  
Insight Into

Three types of fluorescent emissions were found in the transition metal complexes namely pure fluorescence, thermal activated delayed fluorescence and fluorescence-phosphorescence dual emissions. The characteristics of these fluorescent emissions are reviewed in this perspective.

Screening of metal complexes and organic solvents using the COSMOSAC-LANL model to enhance the energy density in a non-aqueous redox flow cell: an insight into the solubility

2021 ◽  
Vol 23 (37) ◽  
pp. 21106-21129
Author(s):  
Anwesa Karmakar ◽  
Rangachary Mukundan ◽  
Ping Yang ◽  
Enrique R. Batista
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Organic Solvents ◽  
Transition Metal Complexes ◽  
First Principles ◽  
Transition Metal Complex ◽  
Flow Cell ◽  
Heat Of Fusion ◽  
Redox Flow Cell ◽  
Insight Into

In this paper, we have proposed a first-principles methodology to screen transition metal complexes against a particular organic solvent and organic solvents against a particular transition metal complex based on their solubility information without the knowledge of heat of fusion and melting temperature.

scholarly journals Theoretical Insight into 20-Electron Transition-Metal Complexes (C5H5)2TM(E1E2)2 (TM = Cr, Mo, W; E1E2 = CO, N2, BF): Stabilities, Electronic Structures, and Bonding Nature

2021 ◽  
Author(s):  
Song Xu ◽  
Mengyang Li ◽  
Gerui Pei ◽  
Xintian Zhao ◽  
Jianzhi Xu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Decomposition Analysis ◽  
Electron Transition ◽  
Energy Decomposition Analysis ◽  
Bond Dissociation ◽  
Insight Into

A systematic first-principles study is performed to investigate the 20-electron transition metal complexes (CH)TM(EE) (TM = Cr, Mo, W; EE = CO, N, BF). The bond dissociation energy (De) based on (CH)TM(EE) → (CH)TM(EE) + EE indicates much lower thermodynamic stability of (CH)TM(N) because of poor binding ability of N ligands. For the thermodynamic stable (CH)TM(EE) complexes (TM = Cr, Mo, W; EE = CO, BF), their 20-electron nature is derived from their occupied nonbonding molecular orbital mainly donated by ligands. Furthermore, charge transfer from TMs to the CH ligands is revealed by the atoms in molecules (AIM) theory, leading to the positive charges of the TM atoms. On the other hand, the nature of the TM-E bond has been thoroughly analyzed by the energy decomposition analysis (EDA) method. The absolute value of interaction energies (|ΔE|) between (CH)TM(EE) and EE has the same trend as the corresponding bond dissociation energy and Wiberg bond orders of TM-E bonds, following the order W > Mo > Cr with same ligands and BF > CO with same TM. Additionally, the largest contribution to the ΔE values is the repulsive term ΔE. Similar contributions from covalent and electrostatic terms to the TM-E bonds were found, which can be described as the classic dative bond with nearly same σ and π contributions. The stronger σ donations and π backdonations in (CH)TM(BF) than in (CH)TM(CO) indicate much more stability of (CH)TM(BF).

Computational insight into magnetic behavior and properties of the transition metal complexes with redox-active ligands: a DFT approach

2018 ◽  
Vol 90 (5) ◽  
pp. 811-824 ◽  
Author(s):  
Vladimir I. Minkin ◽  
Andrey G. Starikov ◽  
Alyona A. Starikova
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Magnetic Behavior ◽  
Dft Method ◽  
Correct Choice ◽  
Model Compounds ◽  
Redox Active Ligands ◽  
Redox Active ◽  
Insight Into

AbstractVarious aspects related to the use of DFT method for the study of magnetic, geometry and energetic properties of transition metal complexes with redox-active ligands are considered. Particular attention is given to the correct choice of model compounds and methodology of the calculations.

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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