TS3a-cis-trans-solv

Full metadata record

DC Field	Value	Language
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	RB97D3	en
cml.basisset	6-311G**	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	-1	en
cml.energy.value	-3793.38054722	en
cml.energy.units	Eh	en
cml.formula.generic	C75H92Al2ClN2O10	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
cml.formula.smiles	CC1CC(C)C2O[AlH]34(OC(O)OC5CC(CCC5(C)Cl)C(C)C)OC5C(C)CC(C)CC5C[N-4]3(CC2C1)CC1CC(C)CC(C)C1O4.CC1CC(C)C2O[AlH2]3(OC4CC(CCC4C)C(C)C)OC4C(C)CC(C)CC4CN(CC2C1)CC1CC(C)CC(C)C1O3.[HH]	en
dc.contributor.author	González Fabra, Joan	-
dc.contributor.other	Institute of Chemical Research of Catalonia	en
dc.date.accessioned	2016-02-29T09:15:59Z	-
dc.date.available	2016-02-29T09:15:59Z	-
dc.date.created	2016-02-29T10:15:58.221+01:00	-
dc.date.issued	2016-02-29T10:15:58.221+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/348	-
dc.description	TS3a-cis-trans-solv	-
dc.relation	Original title: AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity DOI: 10.1002/chem.201406334 Journal: Chem. Eur. J.	*
dc.rights	http://creativecommons.org/licenses/by/4.0/	-
dc.title	TS3a-cis-trans-solv	-
dc.date.updated	2016-02-29T09:15:59Z	-
Appears in Collections:	Mechanistic Study on Limonene Oxide and Carbon Dioxide Copolymerisation