Accurate thermochemistry for transition metal complexes from first-principles calculations

2009 ◽  
Vol 131 (2) ◽  
pp. 024106 ◽  
Author(s):  
Nathan J. DeYonker ◽  
T. Gavin Williams ◽  
Adam E. Imel ◽  
Thomas R. Cundari ◽  
Angela K. Wilson
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
First Principles ◽  
First Principles Calculations

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.

Multiple Anti-Kasha Emissions in Transition Metal Complexes

2019 ◽  
Author(s):  
Milena Röhrs ◽  
Daniel Escudero
Keyword(s):  
Excited State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Emission Spectrum ◽  
Excited States ◽  
Transition Metal Complexes ◽  
First Principles ◽  
Geometrical Effects

<p>In this manuscript we present a <i>from-first-principles</i>evidence that several higher-lying excited states are responsible for the emission spectrum of [M(CO)<sub>4</sub>(bpy)] (M = Cr, Mo, W and bpy=2,2’-bipyrimidine) complexes. These results highlight the violation of Kasha’s rule, which states that after irradiation molecules emit light with appreciable yield only from its lowest energy excited state. Furthermore, in [W(CO)<sub>4</sub>(bpy)] and [Mo(CO)<sub>4</sub>(bpy)], the breaking of Kasha’s rule is two-fold, because at least two different excited states besides T<sub>1</sub>are involved in emission. To our knowledge, these are the first transition metal complexes unambiguously demonstrated to display simultaneous equilibrated and non-equilibrated anti-Kasha emissions. This work also highlights the complexity of the emissive processes of tetracarbonyl-diimine transition metal complexes, which are controlled<i>via</i>a subtle interplay of electronic and geometrical effects along the excited state deactivation dynamics.</p>

scholarly journals Multiple Anti-Kasha Emissions in Transition Metal Complexes

2019 ◽  
Author(s):  
Milena Röhrs ◽  
Daniel Escudero
Keyword(s):  
Excited State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Emission Spectrum ◽  
Excited States ◽  
Transition Metal Complexes ◽  
First Principles ◽  
Geometrical Effects

<p>In this manuscript we present a <i>from-first-principles</i>evidence that several higher-lying excited states are responsible for the emission spectrum of [M(CO)<sub>4</sub>(bpy)] (M = Cr, Mo, W and bpy=2,2’-bipyrimidine) complexes. These results highlight the violation of Kasha’s rule, which states that after irradiation molecules emit light with appreciable yield only from its lowest energy excited state. Furthermore, in [W(CO)<sub>4</sub>(bpy)] and [Mo(CO)<sub>4</sub>(bpy)], the breaking of Kasha’s rule is two-fold, because at least two different excited states besides T<sub>1</sub>are involved in emission. To our knowledge, these are the first transition metal complexes unambiguously demonstrated to display simultaneous equilibrated and non-equilibrated anti-Kasha emissions. This work also highlights the complexity of the emissive processes of tetracarbonyl-diimine transition metal complexes, which are controlled<i>via</i>a subtle interplay of electronic and geometrical effects along the excited state deactivation dynamics.</p>

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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