/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1

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output.cml		510,5 kB	Chemical Markup Language	Download

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DC Field	Value	Language
dc.contributor.author	Bru, Gerard	-
dc.coverage.spatial	ES Tarragona Tarragona	-
dc.date.accessioned	2022-07-13T08:11:28Z	-
dc.date.available	2022-07-13T08:11:28Z	-
dc.date.created	2022-07-13T10:11:27.094+02:00	-
dc.date.issued	2022-07-13T10:11:27.094+02:00	-
dc.identifier.uri	https://iochem-bd.urv.es/browse/handle/100/1075	-
dc.description	Borylated intermediate of the Z path	-
dc.publisher	Universitat Rovira i Virgili	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-2-58	-
dc.rights	CC BY 4.0 (c) Universitat Rovira i Virgili, 2022	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Transition-metal-free	-
dc.subject	Hydroboration	-
dc.subject	Boron	-
dc.subject	Dienes	-
dc.subject	Borates	-
dc.title	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1	-
dc.type	dataset	-
dc.date.updated	2022-07-13T08:11:28Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevA.03	en
cml.method	RB3LYP	en
cml.basisset	6-311G(D,P)	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	-1	en
cml.energy.value	-838.018593803	en
cml.energy.units	Eh	en
cml.formula.generic	C17H24BO2	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Borylation_Dienes_Gerard_Bru - DOI: 10.19061/iochem-bd-2-58

Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/1075

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