Data · dataset · 2016
XRD, FTIR, 1 H NMR, 13 C NMR and UV spectroscopic and computational studies of [3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide
Listed in DataCite
[3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide (1) has been synthesized and characterized by IR, 1H NMR, 13C NMR, UV/vis and X-ray diffraction.
Description
In addition to the experimental studies, the optimized structure, vibrational parameters, chemical shifts, thermodynamic properties, ionization energy, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been investigated by using DFT with B3LYP/6.311G(d, p) and PBEPBE/6.311G(d, p) basis sets.
HOMO and LUMO energies were calculated by TD-DFT approach in two different solvents. The experimental results of the compound have been compared with theoretical results and it is found to show good agreement with calculated values.
Links
Where it is published
- Repository landing page tandf.figshare.com/articles/dataset/XRD_FTIR_sup_1_sup_H_NMR_sup_13_sup_C_NMR_and… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.3859761 ↗
DOI / persistent id · from DataCite
Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- IsSupplementTo 10.1080/15421406.2016.1177904 doi.org/10.1080/15421406.2016.1177904 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.3859761 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.3859761 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Biological sciences · Chemical sciences · Physical sciences
- Inferred from text
- Density functional theory 65% · Medicinal and biomolecular chemistry 70%
Related
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.3859761 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].anzsrc:group:3404 | enrichment · DataCite | taxonomy-embedding@1.1.0 | title+keywords+description (70%) |
| concepts[field].fos:biological-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:physical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[method].local:method:dft | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (65%) |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |