DFT calculations for model systems for cycloaddition/cycloelimination reactions: TS3 (second cycloaddition of the diazocompound with the second equivalent of alkene to yield the final pyrazoline)
DOI: 10.14469/hpc/5973 Metadata
Created: 2019-07-26 10:25
Last modified: 2019-11-18 09:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts2-cycl2a.fchk | 13MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-cycl2a(-1318.069953-ketone-(G=-231.272462)=- 1086.797491log.log | 522KB | chemical/x-gaussian-log | Gaussian files |
| ts2-cycl2a.gjf | 2KB | chemical/x-gaussian-input | Gaussian files |
| ts2-cycl2a-irc.gjf | 2KB | chemical/x-gaussian-input | Gaussian files |
| ts2-cycl2a-irc.fchk | 13MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-cycl2a-irc.log | 5MB | chemical/x-gaussian-log | Gaussian files |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5966 | DFT calculations for model systems for cycloaddition/cycloelimination reactions |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H16ClN3O2/c1-10(19)7-8-14(18-16,11(2)20)9-17-13-5-3-12(15)4-6-13/h3-7,17H,8-9H2,1-2H3/t14-/m0/s1 |
| inchi | InChI=1S/C10H10ClN3O.C4H6O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;1-3-4(2)5/h2-5,13H,6H2,1H3;3H,1H2,2H3 |
| inchikey | KNFWDJYDXHFNQO-AWEZNQCLSA-N |
| inchikey | LUDAPTIHYLCQHG-UHFFFAOYSA-N |