FAIR Table. Calculated transition state properties, B3LYP+GD3BJ/Def2-TZVPP/SCRF=ethanol
DOI: 10.14469/hpc/4175 Metadata
Created: 2018-05-17 07:46
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
FAIR data table: Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes â A reaction at the âoxonium-Prinsâ vs. âortho-quinone methide cycloadditionâ mechanistic nexus
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| index.html | 7KB | text/html | Root document, version 1 |
| cis-nci.xyz | 1KB | chemical/x-xyz | XYZ coordinates, cis |
| trans-nci.xyz | 1KB | chemical/x-xyz | XYZ coordinates, trans |
| cis-nci.jvxl | 484KB | chemical/x-jvxl | JVXL NCI isosurface, cis |
| trans-nci.jvxl | 555KB | chemical/x-jvxl | JVXL NCI iososurface, trans |
| index.html | 9KB | text/html | Root document, V2 |
| index.html | 9KB | text/html | Root document, V3 |
| index.html | 10KB | text/html | Root document, V4 |
| index.html | 10KB | text/html | Root document, V5 |
| index.html | 10KB | text/html | Root document, V6 |
| table.css | 1KB | text/css | Stylesheet |
| TS1-NO2_mo87-trans.jvxl | 21KB | chemical/x-jvxl | JVXL MO isosurface, Ar=NO2, TS1, trans |
| TS1-NO2_mo87-trans.xyz | 1KB | chemical/x-xyz | XYZ coordinates, Ar=NO2, TS1, trans |
| TS1-NO2_mo87-cis.jvxl | 26KB | chemical/x-jvxl | JVXL MO isosurface, Ar=NO2, TS1, cis |
| TS1-NO2_mo87-cis.xyz | 1KB | chemical/x-xyz | XYZ coordinates, Ar=NO2, TS1, cis |
| TS1-NH2_mo80-cis.jvxl | 21KB | chemical/x-jvxl | JVXL MO isosurface, Ar=NH2, TS1, cis |
| TS1-NH2_mo80-cis.xyz | 1KB | chemical/x-xyz | XYZ coordinates, Ar=NH2, TS1, cis |
| TS1-NH2_mo80-trans.xyz | 1KB | chemical/x-xyz | XYZ coordinates, Ar=NH2, TS1, trans |
| TS1-NH2_mo80-trans.jvxl | 24KB | chemical/x-jvxl | JVXL MO isosurface, Ar=NH2, TS1, trans |
| index.html | 11KB | text/html | Root document, V7 |
| TS1-NO2_dens.xyz | 1KB | chemical/x-xyz | XYZ coordinates, Ar=NO2, TS1, trans |
| TS1-NO2_dens.jvxl | 88KB | chemical/x-jvxl | XYZ NCI surface, Ar=NO2, TS1, trans |
| TS1-NO2_dens-cis.xyz | 1KB | chemical/x-xyz | XYZ coordinates, Ar=NO2, TS1, cis |
| TS1-NO2_dens-cis.jvxl | 76KB | chemical/x-jvxl | XYZ NCI surface, Ar=NO2, TS1, cis |
| index.html | 11KB | text/html | Root document, V8 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3943 | FAIR Data: Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes , a reaction at the oxonium-Prins vs. ortho-quinone methide cycloaddition mechanistic nexus |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | /Users/hrzepa/Downloads/index.html | Root document, V8 |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H16NO4.Cl/c19-16-4-2-1-3-15(16)17-13(9-10-22-17)11-12-5-7-14(8-6-12)18(20)21;/h1-8,11,13,17,19H,9-10H2;/t13-,17-;/m1./s1 |
| inchi | InChI=1S/C17H18NO2.Cl/c18-14-7-5-12(6-8-14)11-13-9-10-20-17(13)15-3-1-2-4-16(15)19;/h1-8,11,13,17,19H,9-10,18H2;/t13-,17-;/m1./s1 |
| inchi | InChI=1S/C17H18NO2.Cl/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19;/h1-3,5-11,13,19H,4,12,18H2;/b5-3+; |
| inchi | InChI=1S/C17H16NO4.Cl/c19-16-4-2-1-3-15(16)17-13(9-10-22-17)11-12-5-7-14(8-6-12)18(20)21;/h1-8,11,13,17,19H,9-10H2;/t13-,17+;/m1./s1 |
| inchi | InChI=1S/C17H16NO4.Cl/c19-16-4-2-1-3-15(16)17-13(9-10-22-17)11-12-5-7-14(8-6-12)18(20)21;/h1-8,11,13,17,19H,9-10H2;/t13-,17-;/m1./s1 |
| inchi | InChI=1S/C17H18NO2.Cl/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19;/h1-3,5-11,13,19H,4,12,18H2;/b5-3+; |
| inchikey | WKLDAVKYUJLLAU-UFIUYGHPSA-N |
| inchikey | OBVIMMSNPOEIDD-UFIUYGHPSA-N |
| inchikey | WKLDAVKYUJLLAU-UFIUYGHPSA-N |
| inchikey | LECAGYYBLBHNMY-WGCWOXMQSA-N |
| inchikey | WKLDAVKYUJLLAU-YNDBEVAQSA-N |