Code snippets
Referenced by:
Manuscript title: Sodium Mediated Deprotonative Borylation of Arenes Using Sterically Demanding B(CH2SiMe3)3: Unlocking Polybasic Behaviour and Competing Lateral Borane Sodiation
Journal: Chem. Sci.
DOI: 10.1039/D3SC01705B
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-03-16T03:01:04Z | - |
| dc.date.available | 2023-05-08T11:22:58Z | - |
| dc.date.created | 2023-03-16T04:01:01.809+01:00 | - |
| dc.date.issued | 2023-03-16T04:01:01.809+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/280967 | - |
| dc.description | ts | - |
| dc.publisher | b.c. Universidad de Valladolid, Valladolid (Spain). | - |
| dc.publisher | b. School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin 2 (Ireland). E-mail: garciamm@tcd.ie | - |
| dc.publisher | additional authors: Martin Stanford | - |
| dc.publisher | a. Department für Chemie und Biochemie, Universität Bern, Freiestrasse 3, 3012 Bern (Switzerland). E-mail: eva.hevia@unibe.ch | - |
| dc.relation | Original title: Sodium Mediated Deprotonative Borylation of Arenes Using Sterically Demanding B(CH2SiMe3)3: Unlocking Polybasic Behaviour and Competing Lateral Borane Sodiation DOI: 10.1039/D3SC01705B Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-226 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3SC01705B | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Sodium | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Boron | - |
| dc.title | /Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_scanCHb_ts1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-16T03:01:04Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2610.15573708 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C33H76N6OSi2Na2 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | NaB - DOI: 10.19061/iochem-bd-6-226 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/280967
Item files in Browse 
HTML5 resume (see conditions inside)