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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 Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lledó, Agustí | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-08-02T07:50:28Z | - |
| dc.date.available | 2023-09-04T13:23:58Z | - |
| dc.date.created | 2023-08-02T07:50:27.156Z | - |
| dc.date.issued | 2023-08-02T07:50:27.156Z | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4770 | - |
| dc.description | Empty cavitand. DFT optimized structure | - |
| dc.publisher | UdG | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-63 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3CC03780K | * |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Calixarenes | - |
| dc.subject | Fullerenes | - |
| dc.subject | Host-guest systems | - |
| dc.subject | Hydrogen bonds | - |
| dc.subject | Cavitands | - |
| dc.title | tBuPh_C5_OH_MeOH | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-08-02T07:50:28Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DGDZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -5092.81932019 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C95H115N5O15 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| 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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