Teitl: Structures for cyclic carbonate calculations

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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Dyddiad dechrau creu'r data: 01.02.2016
Dyddiad gorffen creu'r data: 01.04.2017
Fformat y data: .car
Meddalwedd ofynnol: Materials Studio or other visualisation software capable of reading the car file format.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2017.0038069018

Disgrifiad

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


Allweddeiriau

CO2 utilisation

Meysydd Ymchwil

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-23-07 am 10:02