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Manuscript title: Derivatization of Undecahalogenated closo-Dodecaborates [B12X11NH3]− (X = F–I): Attaching Isocyanate, Amidinium, and Formamide Functionalities
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kawa, Sebastian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-12T10:08:05Z | - |
| dc.date.available | 2025-07-29T09:20:30Z | - |
| dc.date.created | 2024-06-12T12:08:03.434213+02:00 | - |
| dc.date.issued | 2024-06-12T12:08:03.434213+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321454 | - |
| dc.description | B12Cl11CN_037,5 | - |
| dc.publisher | Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, Linnéstrasse 2, 04103 Leipzig, Germany | - |
| dc.relation | Original title: Derivatization of Undecahalogenated closo-Dodecaborates [B12X11NH3]− (X = F–I): Attaching Isocyanate, Amidinium, and Formamide Functionalities DOI: 10.1021/acs.inorgchem.4c02855 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-369 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.4c02855 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Mass spectrometry | - |
| dc.subject | Boron | - |
| dc.title | /B12X11NH3/_B12Cl11_CN___2__ B12Cl11CN_037,5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-12T10:08:05Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.02 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -5454.67268648 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | CB12Cl11N | 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: | B12X11NH3 - DOI: 10.19061/iochem-bd-6-369 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321454
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