Computational Data for the Cycloisomerisation of Propargyl amides by Silver NHC benzoates pt.1

DFT optimised Structures of Silver NHC benzoates, and other files related to the effects of the benzoate anion in the cycloisomerisation of propargyl amides to 5-alkylidene oxazoles, including intermediates, NBO analysis and predicted NMR data, completed as a part of AMS MRes Research Module at Imperial College London, used in the MRes Thesis of Philip David Krause, under the supervision of Prof King Kuok (Mimi) Hii, and Dr Ben Deadman.

Thesis: SUBSTITUENT EFFECTS OF BENZOATES IN SILVER N-HETEROCYCLIC CARBENE BENZOATE COMPLEXES AND THEIR CATALYSIS