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.

Transition Metal Complex Catalysed Photo- and Electrochemical (De)hydrogenations Involving C=O- and C=N-Bonds

Synthesis ◽  
2021 ◽  
Author(s):  
Igor Fokin ◽  
Kai-Thorben Kuessner ◽  
Inke Siewert
Keyword(s):  
Transition Metal ◽  
Metal Complex ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Transition Metal Complex ◽  
Basic Principles

Herein, we summarize the photo- and electrochemical protocols for dehydrogenation and hydrogenations involving carbonyl and imine functions. The three basic principles that have been explored to interconvert such moieties with transition metal complexes are discussed in detail and the substrate scope is evaluated. Furthermore, we describe some general thermodynamic and kinetic aspects of such electro- and photochemically driven reactions.

scholarly journals Redox mediators accelerate electrochemically-driven solubility cycling of molecular transition metal complexes

2020 ◽  
Vol 11 (36) ◽  
pp. 9836-9851
Author(s):  
Katherine J. Lee ◽  
Kunal M. Lodaya ◽  
Cole T. Gruninger ◽  
Eric S. Rountree ◽  
Jillian L. Dempsey
Keyword(s):  
Transition Metal ◽  
Metal Complex ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Transition Metal Complex ◽  
Redox Mediators ◽  
Insoluble Material ◽  
Molecular Transition ◽  
Novel Strategy

We present an example of electrochemically-driven solubility cycling of a molecular transition metal complex and report a novel strategy for catalytically enhancing the oxidation of an insoluble material using homogeneous redox mediators.

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

scholarly journals Resolving structures of transition metal complex reaction intermediates with femtosecond EXAFS

2020 ◽  
Vol 22 (5) ◽  
pp. 2660-2666 ◽  
Author(s):  
Alexander Britz ◽  
Baxter Abraham ◽  
Elisa Biasin ◽  
Tim Brandt van Driel ◽  
Alessandro Gallo ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complex ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Transition Metal Complex ◽  
Complex Reaction ◽  
Reaction Intermediates ◽  
Intermediate States

Femtosecond EXAFS is implemented at an XFEL and can be used to observe short-lived intermediate states of photoexcited transition metal complexes in solution.

Übergangsmetallkomplexe mit Schwefelliganden, XXXII*: Synthese der sterisch anspruchsvollen Thiolat-amin-Liganden tbu2-ma-H = 2-Mercapto-3,5-di-tbutylanilin und tbu4-bmae-H2 = 1,2-Bis(2-mercapto-3,5-di-tbutylaniIino)ethan sowie ihrer Eisen-, Ruthenium- und Zink-Komplexe [Fe(CO)2(tbu2-ma)2], [Zn(tbu2-ma)2] und [RuL2(tbu4-bmae)], L = CO, PMe3, PPh3/ Transition Metal Complexes with Sulfur Ligands, XXXII*: Synthesis of the Sterically Demanding New Thiolate-amine Ligands tbu2-ma-H = 2-Mercapto-3,5-di-tbutylanilin und tbu4-bmae-H2 = 1,2-Bis(2-mercapto-3,5-di-tbutylaniIino)ethane as well as of their Iron-, Ruthenium- and Zinc Complexes [Fe(CO)2(tbu2-ma)2], [Zn(tbu2-ma)2] and [RuL2(tbu4-bmae)], L = CO, PMe3, PPh3

1987 ◽  
Vol 42 (10) ◽  
pp. 1291-1297 ◽  
Author(s):  
Dieter Sellmann ◽  
Olaf Käppler
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Acid Hydrolysis ◽  
Organic Solvents ◽  
Transition Metal Complexes ◽  
Zinc Complexes ◽  
Metal Centers ◽  
Sterically Demanding ◽  
Amine Ligands ◽  
Soluble Complexes

Abstract In order to obtain soluble complexes containing sterically protected metal centers the new bi- and tetradentate thiolate amine ligands 2-mercapto-3,5-di-tbutylaniline (= tbu2-ma-H) and 1,2-bis(2-mercapto-3,5-di-tbutylanilino)ethane (= tbu4-mae-H2) were synthesized. tbu2-ma-H reacts with FeCl2-4 H2O and CO to give [Fe(CO)2(tbu2-ma)2], with Zn(ac)2 -2 H2O [Zn(tbu2-ma)2] is obtained whose acid hydrolysis and reaction with H2S, respectively, yield pure tbu2-Ina-H. The condensation of tbu2-ma-H with glyoxal yields the respective bis-benzthiazolidine, which is re­duced by LiAlH4 in the presence of Na[N(SiMe3)2] to tbu4-bmae-H2. tbu4-bmae-Li2. reacts with [Ru(CO)3(THF)Cl2], [Ru(PMe3)4Cl2] and [Ru(PPh3)2(CH3CN)2Cl2], respectively, to yield [Ru(L)2(Tm4-bmae)j (L = CO, PMe3, PPh3). The complexes are more soluble in organic solvents than the corresponding unsubstituted bmae complexes, bmae2- = 1,2-bis(2-mercaptoanilino)- ethane(2-).

Chiral transition-metal complexes as Brønsted-acid catalysts for the asymmetric Friedel–Crafts hydroxyalkylation of indoles

2014 ◽  
Vol 43 (29) ◽  
pp. 11260-11268 ◽  
Author(s):  
Daniel Carmona ◽  
M. Pilar Lamata ◽  
Antonio Sánchez ◽  
Fernando Viguri ◽  
Ricardo Rodríguez ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complex ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Transition Metal Complex ◽  
Acid Catalysts ◽  
Bronsted Acid ◽  
Chiral Transition ◽  
Brönsted Acid ◽  
Bronsted Acid Catalysts

Water is the catalyst! The transition metal complex “only” modulates its acidity and provides a chiral environment.

Transition metal complexes of thiabendazole

1971 ◽  
Vol 24 (7) ◽  
pp. 1369 ◽  
Author(s):  
C Kowala ◽  
KS Murray ◽  
JM Swan ◽  
BO West
Keyword(s):  
Electrical Conductivity ◽  
Transition Metal ◽  
Transition Metals ◽  
Metal Complexes ◽  
Organic Solvents ◽  
Transition Metal Complexes ◽  
Metal Ion ◽  
Magnetic Moments ◽  
Anthelmintic Activity ◽  
Metal Chlorides

Complexes of thiabendazole with transition metals (Co2+, Cu2+, Fe2+, Fe3+, Mn2+, Ni2+, and Zn2+) containing one, two, or three molecules of ligand per metal ion are described. Their spectra and magnetic moments are reported. In general, the complexes are insoluble or only slightly soluble in water or most organic solvents. Only complexes of metal chlorides are sufficiently soluble in methanol to show electrical conductivity. It is suggested that most of the insoluble complexes are of polymeric character. � The anthelmintic activity of all complexes is only slightly higher than that of thiabendazole.

scholarly journals Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

2020 ◽  
Vol 22 (34) ◽  
pp. 19326-19341
Author(s):  
Aditya Nandy ◽  
Daniel B. K. Chu ◽  
Daniel R. Harper ◽  
Chenru Duan ◽  
Naveen Arunachalam ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complex ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Large Scale ◽  
Transition Metal Complex ◽  
Large Data ◽  
Data Set ◽  
Large Data Set

The origin of distinct 3d vs. 4d transition metal complex sensitivity to exchange is explored over a large data set.

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.

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