ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Preparation of a Diphosphine with Persistent Phosphinyl Radical Character in Solution: Characterization, Reactivity with O2, S8, Se, Te, and P4, and Electronic Structure Calculations
Journal: Inorg. Chem.
DOI: 10.1021/ic301758k
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pye, Cory | |
| dc.date.accessioned | 2025-06-24T20:32:11Z | - |
| dc.date.available | 2025-06-24T22:29:32.905088+02:00 | |
| dc.date.available | 2025-06-24T20:32:11Z | - |
| dc.date.created | 2025-06-24T22:29:32.905088+02:00 | |
| dc.date.issued | 2025-06-24T22:29:32.905088+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/452044 | - |
| dc.description.abstract | bis-PEtAm2_Ci_2_3 | |
| dc.publisher | Saint Mary's University | |
| dc.relation | Original title: Preparation of a Diphosphine with Persistent Phosphinyl Radical Character in Solution: Characterization, Reactivity with O2, S8, Se, Te, and P4, and Electronic Structure Calculations DOI: 10.1021/ic301758k Journal: Inorg. Chem. | |
| dc.relation.ispartof | Inorg. Chem. | |
| dc.relation.uri | http://dx.doi.org/10.1021/ic301758k | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Radicals | |
| dc.subject | phosphinyl | |
| dc.subject | Phosphorus heterocycles | |
| dc.subject | Dimerization | |
| dc.title | /bis-PEtAm2 bis-PEtAm2_Ci_2_3 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 03 | |
| cml.program.other | AM64L-G03RevD.02 | |
| cml.method | RB3LYP | |
| cml.basisset | 6-31G(D) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -1061.35740222 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C4H12N4P2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 3 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | bis-PR2 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/452044
Item files in Browse 
HTML5 resume (see conditions inside)