DFT calculations for model systems for cycloaddition/cycloelimination reactions: Retro cycloelimination to imine + diazo compound
DOI: 10.14469/hpc/5972 Metadata
Created: 2019-07-26 10:23
Last modified: 2019-08-26 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts-14-todiazo.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian calculations |
| ts-15-todiazo.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian calculations |
| ts-15-todiazo(G=-1086.780968).log | 272KB | chemical/x-gaussian-log | Gaussian calculations |
| ts-14-todiazo(G=-1086.776428).log | 272KB | chemical/x-gaussian-log | Gaussian calculations |
| ts-14-todiazo.gjf | 1KB | chemical/x-gaussian-input | Gaussian calculations |
| ts-15-todiazo.gjf | 1KB | chemical/x-gaussian-input | Gaussian calculations |
| ts-15-todiazo-irc-f.fchk | 6MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-15-todiazo-irc-f.log | 1MB | chemical/x-gaussian-log | Gaussian files |
| ts-15-todiazo-irc-r.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-15-todiazo-irc-r.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts-14-todiazo-irc-r.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-todiazo-irc-r.log | 2MB | chemical/x-gaussian-log | Gaussian files |
| ts-14-todiazo-irc-f.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-todiazo-irc-f.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts-14-todiazo-irc-f.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts-15-todiazo-irc-f.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts-15-todiazo-irc-r.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-todiazo-irc-r.gjf | 1KB | chemical/x-gaussian-input | 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/C9H8ClNO.CH2N2/c1-7(12)6-11-9-4-2-8(10)3-5-9;1-3-2/h2-6H,1H3;1H2 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m1/s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10(6-13-12)14-9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1 |
| inchi | InChI=1S/C9H8ClNO.CH2N2/c1-7(12)6-11-9-4-2-8(10)3-5-9;1-3-2/h2-6H,1H3;1H2/b11-6+; |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m1/s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10-6-12-13-14(10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1 |
| inchi | InChI=1S/C7H6ClN.C3H4N2O/c1-9-7-4-2-6(8)3-5-7;1-3(6)2-5-4/h2-5H,1H2;2H,1H3/b;5-2- |
| inchi | InChI=1S/C7H6ClN.C3H4N2O/c1-9-7-4-2-6(8)3-5-7;1-3(6)2-5-4/h2-5H,1H2;2H,1H3 |
| inchi | InChI=1S/C7H6ClN.C3H4N2O/c1-9-7-4-2-6(8)3-5-7;1-3(6)2-5-4/h2-5H,1H2;2H,1H3/b;5-2- |
| inchi | InChI=1S/C9H8ClNO.CH2N2/c1-7(12)6-11-9-4-2-8(10)3-5-9;1-3-2/h2-6H,1H3;1H2/b11-6+; |
| inchikey | LNOHULXVEUVKNV-HKMNGLQQSA-N |
| inchikey | WYMHIZOHBXHFPY-UHFFFAOYSA-N |
| inchikey | WYMHIZOHBXHFPY-ICSBZGNSSA-N |
| inchikey | NZADAQCLXOBSJN-SNVBAGLBSA-N |
| inchikey | WSQRXKVGDYUUMU-JTQLQIEISA-N |
| inchikey | IZRSTDVABBBWJG-JTQLQIEISA-N |
| inchikey | WYMHIZOHBXHFPY-ICSBZGNSSA-N |
| inchikey | LNOHULXVEUVKNV-UHFFFAOYSA-N |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |
| inchikey | LNOHULXVEUVKNV-HKMNGLQQSA-N |