Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization.

The data presented in this paper are related to the research article entitled "Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A "naked model" DFT study" (Jitonnom and Meelua, 2017) [1]. In this data article, we present 3D molecular information of 29 zirconocene catalysts that differ in electronic and steric properties. The data contains all cationic species along the initiation and first propagation step of the polymerization, which are provided in a PDB format that can be used for further studies.

Specifications table

Value of the data

The 29 zirconocene catalysts could serve as a structural database for the researchers in screening new catalyst before experiment.

Method and basis set employed in this data article can be used as a reference for future studies

The PDB coordinates of the catalyst models can serve as starting points for further electronic structure calculations.

Data

The data described in this paper provides information for the electronic structures for five cationic species, i.e. isolated cation (Cation) TMC-activated complex (Complex) reactant (Re) transition state (TS) and product (Pr) (see Ref. [1] for more details) in the initiation and first propagation step of cationic ring-opening polymerization (CROP). The dataset of 29 catalyst structures were generated from density functional theory (DFT) calculations [2], [3], [4]. Atomic coordinate files for each species of all catalysts were also provided in PDB format.

Experimental design, materials, and methods

All geometries were fully optimized at the B3LYP level of theory using Gaussian 09 program [5]. The effective core potential double-ζ basis set (LANL2DZ) [6] was used for Zr atom, while a double-ζ basis set (6–31G(d)) for all non-metal atoms (C, H, O, F, Si, and Ge). This DFT/mixed basis set method has been shown to reproduce the X-ray structure [7] and has been widely applied in the field of transition metal complexes [7], [8], [9], [10], [11], [12], [13], [14], [15], [16]. Frequency calculations were performed on all optimized structures to confirm the nature of stationary points as minima or transition states.

Subject area	Chemistry
More specific subject area	Organometallic chemistry
Type of data	PDB files
How data was acquired	Density functional theory calculations with Gaussian
Data format	Raw
Experimental factors	The dataset of 29 catalyst structures were generated from density functional theory (DFT) calculations
Experimental features	Geometry optimization with B3LYP functional.
	Effective core potential double-ζ basis set (LANL2DZ) was used for zirconium atom, while a double-ζ basis set (6–31G(d)) for all non-metal atoms.
Data source location	Bangkok, Thailand
Data accessibility	Data are supplied with this article.
Related research article	[1] Jitonnom J., Meelua W. Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study. J. Organomet. Chem. 2017 841: 48–56.