Figure 2. Interactivity box for epoxidation of Bromoallenes Connects Red Algae Metabolites by an Intersecting Allene Oxide-Favorskii Manifold

Interactivity box. Epoxidation of Bromoallenes Connects Red Algae Metabolites by an Intersecting Allene Oxide-Favorskii Manifold

Entry	Reactant ΔG₂₉₈^a	Transition State
Entry	Reactant ΔG₂₉₈^a	ΔG^‡₂₉₈^b	Intrinsic reaction coordinate^c
	-2958.384144	27.4 28.4 26.8 27.3	104693 Animation IRC Energy IRC Gradients
	-2997.676042	26.9 24.6 26.8 26.1	775341 Animation IRC Energy IRC Gradients
	-3072.873281	20.9	774484 Animation IRC Energy IRC Gradients
	-463.378440	21.2	785722
	-2958.485476	27.8^d 32.8	771938 Animation IRC Energy IRC Gradients
	-2997.774229 -2997.779624^d -2997.777647^d	27.8^e 32.5 27.7 25.1	775359 Animation IRC Energy IRC Gradients
	-3072.964875	23.3^d -0.5^f	774484 Animation IRC Energy IRC Gradients

^aCalculated using Gaussian 09, revisions C.01 or D.01, at the ωB97XD/6-311G(d,p)/SCRF=acetone level. Thermally-corrected free energies in Hartree, hyperlinked to a digital repository identifier, resolved as e.g. https://doi.org/10.6084/m9.figshare.775341 and are compliant with the principles of the Amsterdam Manifesto. ^bRelative free energies of regio- and stereoisomers, kcal/mol. ^cCalculated using the following parameters: irc=(maxpoints=200,calcfc,recalc=4,maxcycle=40,tight,cartesian,lqa). Full details can be found at the digital repository, resolved as e.g. https://doi.org/10.6084/m9.figshare.775341. ^dFree energy of regio-isomeric epoxide. ^eRelative to intermediate epoxide. ^fFree energy of an intermediate oxyallyl zwitterion.