ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Zirconium Oxo Cluster-Catalyzed Dipeptide Cyclization Evaluated by Experiments and Theory
Journal: Eur. J. Org. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Puiggalí I Jou, Jordi | |
| dc.date.accessioned | 2025-09-12T17:56:38Z | - |
| dc.date.available | 2026-03-16T11:30:28Z | - |
| dc.date.created | 2025-09-12T19:56:31.89918+02:00 | |
| dc.date.issued | 2025-09-12T19:56:31.89918+02:00 | |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/2779 | - |
| dc.description.abstract | Transition state regarding the decoordination of a cyclic GlyGly product and the coordination of a GlyGly substrate | |
| dc.publisher | Universitat Rovira i Virgili | |
| dc.relation | Original title: Zirconium Oxo Cluster-Catalyzed Dipeptide Cyclization Evaluated by Experiments and Theory DOI: 10.1002/ejoc.202501037 Journal: Eur. J. Org. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-85 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/ejoc.202501037 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Zirconium | |
| dc.subject | Peptides | |
| dc.title | TS_HI | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | RB3LYP | |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -4575.08590507 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C37H52N4O35Zr6 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Zr_Cluster_Catalyzed_Intramolecular_Dipeptide_Cyclization - DOI: 10.19061/iochem-bd-2-85 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/2779
Item files in Browse 
HTML5 resume (see conditions inside)