DOI: 10.14469/hpc/5966 Metadata

Created: 2019-07-26 09:56

Last modified: 2019-11-21 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios

Description

Gaussian 16 calculations

Live view

Files

Filename	Size	Type	Description
Overall_scheme.svg	133KB	image/svg+xml	Calculation scheme
index.html	434	text/html	Live view, calculation scheme
Overall_scheme.pdf	73KB	application/pdf	Calculation scheme
Overall_scheme.cdxml	153KB	chemical/x-cdxml	Chemdraw file

Member of collection / collaboration

DOI	Description
10.14469/hpc/4842	Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Members

DOI	Description
10.14469/hpc/5972	DFT calculations for model systems for cycloaddition/cycloelimination reactions: Retro cycloelimination to imine + diazo compound
10.14469/hpc/5968	DFT calculations for model systems for cycloaddition/cycloelimination reactions: TS1 (initial cycloaddition between azide and alkene)
10.14469/hpc/5971	DFT calculations for model systems for cycloaddition/cycloelimination reactions: N2 loss
10.14469/hpc/5969	DFT calculations for model systems for cycloaddition/cycloelimination reactions: Triazolines
10.14469/hpc/5973	DFT calculations for model systems for cycloaddition/cycloelimination reactions: TS3 (second cycloaddition of the diazocompound with the second equivalent of alkene to yield the final pyrazoline)
10.14469/hpc/5967	DFT calculations for model systems for cycloaddition/cycloelimination reactions: Reactants
10.14469/hpc/5974	DFT calculations for model systems for cycloaddition/cycloelimination reactions: Diazocompound
10.14469/hpc/5975	DFT calculations for model systems for cycloaddition/cycloelimination reactions: Hydrogen transfers

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13H34ArN5O2/c1-13-12-19(14,16-15-13)23-21(11-9-18(5,6)7)24-20(22-13)10-8-17(2,3)4/h8-12H2,1-7H3/q+2
inchikey	HSRHDVJRCJTJLS-UHFFFAOYSA-N

Edit