ChemInform Abstract: Theoretical and Molecular Modelling Studies on Organic Transition Metal Complexes. Part 3. Calculation of the conformational Energies of Transition-Metal Dichloro-bis(pyridine) Complexes Using an Extended CNDO/2 Method

ChemInform ◽  
1988 ◽  
Vol 19 (26) ◽  
Author(s):  
J. O. MORLEY
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Molecular Modelling ◽  
Pyridine Complexes ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Organic Transition ◽  
Extended Cndo ◽  
Conformational Energies

Molecular modelling for transition metal complexes: Dealing with d-electron effects

2009 ◽  
Vol 253 (5-6) ◽  
pp. 795-816 ◽  
Author(s):  
Robert J. Deeth ◽  
Anna Anastasi ◽  
Christian Diedrich ◽  
Kris Randell
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Molecular Modelling ◽  
Electron Effects

Rod-like liquid crystals of organic transition metal complexes. I. Reversible transformation between blue smectogen and red nematogen

1990 ◽  
Vol 8 (3) ◽  
pp. 311-330 ◽  
Author(s):  
Kazuchika Ohta ◽  
Hiroshi Ema ◽  
Yasue Morizumi ◽  
Takuya Watanabe ◽  
Tetsuya Fujimoto ◽  
...  
Keyword(s):  
Liquid Crystals ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Reversible Transformation ◽  
Organic Transition

Theoretical study on conformational energies of transition metal complexes

2021 ◽  
Vol 23 (1) ◽  
pp. 287-299
Author(s):  
Markus Bursch ◽  
Andreas Hansen ◽  
Philipp Pracht ◽  
Julia T. Kohn ◽  
Stefan Grimme
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Performance Assessment ◽  
Chemical Property ◽  
Transition Metal Complexes ◽  
Theoretical Study ◽  
Low Cost ◽  
Theoretical Methods ◽  
Important Chemical ◽  
Conformational Energies

Conformational energies are an important chemical property for which a performance assessment of theoretical methods is mandatory. Efficient low-cost methods are valuable for the generation and energetic ranking of conformers.

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