Research data supporting "Suppressing cis/trans ‘Ring-flipping’ in Organoaluminium(III)-2-pyridyl Dimers – Design Strategies Towards Lewis Acid Catalysts for Alkene Oligomerisation"
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Authors
Choudhury, Dipanjana
Farag, Nadia L
Slaughter, Jonathan
Bond, Andrew D
Description
Gaussian 16 density functional theory (DFT) calculation outputs supporting 'Suppressing cis/trans ‘Ring-flipping’ in Organoaluminium(III)-2-pyridyl Dimers – Design Strategies Towards Lewis Acid Catalysts for Alkene Oligomerisation'
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DFT calculations were performed with Gaussian 16. Structural optimizations and frequency calculations were conducted with the B3LYP-D3 functional and the 6-31G(d) basis set.
The conformational space of the complex with iso-butyl substituents was studied thoroughly. Conformational searching calculations were conducted with MacroModel (OPLS4 force field; energy cut-off = 5 kcal/mol). Al and N were replaced with Si and C in the input structure. CONFPASS (J. Chem. Inf. Model., 2023, 10.1021/acs.jcim.3c00649) was used to guide the DFT re-optimization process
Keywords
Density Functional Theory, Lewis Acid Catalysts, Organoaluminium
