Quantum Chemical Calculations of Transition Metal Complexes

2003 ◽  
pp. 361-380
Author(s):  
Stefan Erhardt ◽  
Gernot Frenking
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Quantum Chemical Calculations ◽  
Transition Metal Complexes ◽  
Quantum Chemical

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

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

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.

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