scholarly journals Rational design of potential spin qubits manipulated by the valence tautomerism mechanism: quantum-chemical modeling of the trinuclear transition metal complexes with bischelate linkers

2017 ◽  
Vol 41 (14) ◽  
pp. 6497-6503 ◽  
Author(s):  
A. A. Starikova ◽  
V. I. Minkin
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Quantum Chemical ◽  
Coordination Compounds ◽  
Rational Design ◽  
Quantum Computers ◽  
Spin Qubits ◽  
Chemical Modeling ◽  
Valence Tautomerism

A new series of transition metal coordination compounds capable of manifesting the properties of logical elements of quantum computers has been computationally designed using the DFT UB3LYP*/6-311++G(d,p) calculations.

Quantum-chemical study of transition metal complexes with benzene-1,2-dithiolate

Polyhedron ◽  
2011 ◽  
Vol 30 (2) ◽  
pp. 307-314 ◽  
Author(s):  
Stanislava Šoralová ◽  
Martin Breza ◽  
Martin Gróf
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals A New Twist on an ‘Old’ Ligand: A [Mn16] Double Square Wheel and a [Mn10] Contorted Wheel

2020 ◽  
Author(s):  
Euan Brechin ◽  
Constantinos J. Milios ◽  
Thomais Tziotzi ◽  
Marco Coletta ◽  
Mark Gray ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Direct Current ◽  
Coordination Compounds ◽  
Exchange Interactions ◽  
Ligand Design ◽  
Jahn Teller

Ligand design remains key to the synthesis of coordination compounds possessing specific topologies, nuclearities and symmetries that direct targeted physical properties. N,O-chelates based on ethanolamine have been particularly prolific in constructing a variety of paramagnetic 3d transition metal complexes with fascinating magnetic properties. Here, we show that combining three ethanolamine moieties within the same organic framework in the form of the ligand 1,3,5-tri(2-hydroxyethyl)-1,3,5-triazacyclohexane (LH3) leads to the formation of two highly unusual Mn wheels. Reaction of Mn(NO3)2·6H2O with LH3 in basic methanolic solutions leads to the formation of [MnIII 12MnII 4(µ3-O)6(µ-OH)4(µ3-OMe)2(µOMe)2(L)4(LH)2(H2O)10](NO3)6(OH)2 (1) and [MnIII 10(µ3-O)4(µ-OH)4(µ-OMe)4(L)4(H2O)4](NO3)2 (2); the only difference in the synthesis being the ratio of metal:ligand employed. The structure of the former describes two offset [MnIII 6MnII 2] square wheels, linked through a common centre, and the latter a single [MnIII 10] wheel twisted at its centre, such that the top half is orientated perpendicular to the bottom half. In both cases the L 3- /LH2- ligands dictate the orientation of the Jahn-Teller axes of the MnIII ions which lie perpendicular to the triazacyclohexane plane. Direct current magnetic susceptibility and magnetisation data reveal the presence of competing exchange interactions in 1 and strong antiferromagnetic interactions in 2. Given the simplicity of the reactions employed and the paucity of previous work, the formation of these two compounds suggests that LH3 will prove to be a profitable ligand for the synthesis of a multitude of novel 3d transition metal complexes

Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study

2019 ◽  
Vol 25 (9) ◽  
Author(s):  
Shamraiz Hussain Talib ◽  
Sajjad Hussain ◽  
Shabbir Muhammad ◽  
Sambath Baskaran ◽  
Javed Iqbal ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Donor Type
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