Title: Structures for cyclic carbonate calculations

Citation
Willock DJ, Perrott LT, Hutchings GJ (2017). Structures for cyclic carbonate calculations. Cardiff University. https://doi.org/10.17035/d.2017.0038069018

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2017

Coverage start date: 01/02/2016

Coverage end date: 01/04/2017

Data format: .car

Software Required: Materials Studio or other visualisation software capable of reading the car file format.

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2017.0038069018

DOI URL: http://doi.org/10.17035/d.2017.0038069018

Description

CO2 is a greenhouse gas for which reduction in atmospheric levels is a current imperative. Commonly we think of reducing emissions or removing and CO2 in sequestration. An attractive alternative would be to use CO2 as a chemical feedstock and the production of cyclic carbonates offers one approach to this. In this work we have used a combined experimental/theory methodology to look at the addition of CO2 to epoxides formed from cyclic alkenes. We show how the reactivity of the epoxides to form carbonates depends on the ring size of the cyclic alkene. Mechanistic insight has been obtained from DFT calculations using the Gaussian programme with the B3LYP functional and a 6-31G(d,p) basis set. The resulting structures are deposited here and indexed according to the mechanism presented in the publication. The data is stored as Materials Studio .car files which contains the element type and x,y,z co-ordinates of all atoms in a simple format.

Research results based upon these data are published at http://doi.org/10.1039/C6CY02448C