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tBuPh[C5]_MeOH.inpDownload
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Manuscript title: Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes

Journal: Chem. Commun.

DOI: 10.1039/D3CC03780K

Full metadata record
DC FieldValueLanguage
dc.contributor.authorLledó, Agustí-
dc.coverage.spatialES Girona-
dc.date.accessioned2023-08-02T07:50:28Z-
dc.date.available2023-09-04T13:23:58Z-
dc.date.created2023-08-02T07:50:27.156Z-
dc.date.issued2023-08-02T07:50:27.156Z-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/4770-
dc.descriptionEmpty cavitand. DFT optimized structure-
dc.publisherUdG-
dc.relationOriginal title: Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes DOI: 10.1039/D3CC03780K Journal: Chem. Commun.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-63-
dc.relation.urihttp://dx.doi.org/10.1039/D3CC03780K*
dc.rightsCC BY 4.0 (c) UdG, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectCalixarenes-
dc.subjectFullerenes-
dc.subjectHost-guest systems-
dc.subjectHydrogen bonds-
dc.subjectCavitands-
dc.titletBuPh_C5_OH_MeOH-
dc.typedataset-
dc.date.updated2023-08-02T07:50:28Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRB3LYPen
cml.basissetDGDZVPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-5092.81932019en
cml.energy.unitsEhen
cml.formula.genericC95H115N5O15en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:4-tBuPhC5OH - DOI: 10.19061/iochem-bd-4-63



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/4770

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