DOI: 10.14469/hpc/4099 Metadata

Created: 2018-04-20 09:45

Last modified: 2018-05-12 17:59

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Alan Spivey
Co-author: Christian Nielsen

Description

Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Member of collection / collaboration

DOI	Description
10.14469/hpc/3943	FAIR Data: Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes ,“ a reaction at the oxonium-Prins€ vs. ortho-quinone methide cycloaddition™ mechanistic nexus

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/2697	HDA-2+4 mechanism, TS, trans, p=H, IRC
References	10.14469/hpc/3948	HDA-2+4 mechanism, TS, trans, p=H -807.979781 21.22
References	10.14469/hpc/3949	HDA-2+4 mechanism, Reactant, p=H -808.013592
References	10.14469/hpc/3950	HDA-2+4 mechanism, TS1, trans + HCl, p=H -1268.856872
References	10.14469/hpc/3951	HDA-2+4 mechanism, TS, cis p=H, -807.971006, +5.57
References	10.14469/hpc/3965	HDA-2+4 mechanism, Reactant, trans + HCl, p=H -1268.877598
References	10.14469/hpc/3970	HDA-2+4 mechanism, TS1, trans + HCl, p=H IRC
References	10.14469/hpc/3974	HDA-2+4 mechanism, TS2, trans + HCl, p=H -1268.859262 =-1.50 compared to TS1
References	10.14469/hpc/3986	HDA-2+4 mechanism, TS2, trans + HCl, p=H IRC
References	10.14469/hpc/4013	HDA-2+4 mechanism, Reactant, trans + HCl, p=H HCl form, rotated -1268.876625
References	10.14469/hpc/4074	HDA-2+4 mechanism,TS1, cis/exo + HCl, p=H -1268.845670
References	10.14469/hpc/4075	HDA-2+4 mechanism, Product, trans + HCl, p=H -1268.877904
References	10.14469/hpc/4079	HDA-2+4 mechanism, Product, cis + HCl, p=H -1268.885166
References	10.14469/hpc/4120	HDA-2+4 mechanism,TS1, cis + HCl, p=H, IRC

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