Full metadata record
DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBE1PBEen
cml.methodTD-FCen
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.energy.value-1568.90247784en
cml.energy.unitsEhen
cml.formula.genericC32H26N2O3en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC1CCC(CCCN2C3CCC4CCCCC4C3C(C)(C)C23CCC2CC(CCC2O3)N(O)O)CC1en
cml.formula.smilesCC1CCC(CCCN2C3CCC4CCCCC4C3C(C)(C)C23CCC2CC(CCC2O3)N(O)O)CC1en
dc.contributor.authorSerapian, Stefano-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-01-30T23:20:36Z-
dc.date.accessioned2019-05-04T09:44:06Z-
dc.date.available2017-03-16T10:08:12Z-
dc.date.available2019-05-04T09:44:06Z-
dc.date.created2017-01-31T00:20:35.241+01:00-
dc.date.issued2017-01-31T00:20:35.241+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/2320-
dc.description.2constrained_TD-DFT-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch Journal: Angew. Chem. Int. Ed.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-27-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title_2constrained_TD-DFT-
dc.typedataset-
dc.date.updated2017-01-30T23:20:36Z-
Appears in Collections:Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
sr_RPBE0-D3BJ_def2TZVP_PCM_tddft.com280 BDownload
output.cml94.68 kBDownload
Referenced by:

Manuscript title: Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

Journal: Angew. Chem. Int. Ed.



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/2320

Item files in Find  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License