Code snippets
Referenced by:
Manuscript title: Tributyl(1-((dimethylamino)(dimethyliminio)methyl)-1,4-dihydropyridin-4-yl)phosphonium ditrifluoromethanesulfonate
DOI: 10.3390/M1710
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mulks, Florian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-07-24T17:24:31Z | - |
| dc.date.available | 2023-08-09T11:10:02Z | - |
| dc.date.created | 2023-07-24T19:24:29.727+02:00 | - |
| dc.date.issued | 2023-07-24T19:24:29.727+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/305283 | - |
| dc.description | Optimisation at the PBEh-3c/def2-mSVP/CPCM(MeCN) level of theory | - |
| dc.publisher | Institute for Organic Chemistry (iOC), RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany. | - |
| dc.publisher | Department of Chemistry, University of Jyvaskyla, P.O. Box. 35, Survontie 9 B, 40014 Jyväskylä, Finland. | - |
| dc.relation | Original title: Tributyl(1-((dimethylamino)(dimethyliminio)methyl)-1,4-dihydropyridin-4-yl)phosphonium ditrifluoromethanesulfonate DOI: 10.3390/M1710 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-266 | - |
| dc.relation.uri | http://dx.doi.org/10.3390/M1710 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Pyridine functionalization | - |
| dc.subject | Carbocations | - |
| dc.subject | Lewis acids | - |
| dc.subject | Cations | - |
| dc.subject | pKa values | - |
| dc.subject | Ion affinities | - |
| dc.title | 4_F-_at_carbon_mecn_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-07-24T17:24:31Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -1467.40896911 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C22H44FN3P | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DIPyPBu3_Adduct - DOI: 10.19061/iochem-bd-6-266 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/305283
Item files in Browse 
HTML5 resume (see conditions inside)