Research data supporting "Oligomerisation and Stereoselective Polymerisation of Alkenes and Alkynes Using Pyridyl-based Al(III) Catalysts"

Density Functional Theory calculations carried out using Gaussian 16 (Revision B.01) for intermediates and transition states along the reaction pathway for Al-complex catalysed styrene polymerisation and phenylacetylene trimerisation. Model transition structures to investigate stereoselectivity are also presented. Output files for these are frequency calculations computed at the ωB97X-D/6-311++G(d,p) level from geometry optimisations at the B3LYP-D3/6-31(d) level. Other output files, including geometry optimisations and bond scans are given for the data in the Supporting Information. The functionals and basis sets for these are available from the output files. NBO calculations were carried out using NBO 3.1 included in Gaussian.