Data · dataset · 2016
Theoretical and Experimental Vibrational Property of 1,3,4,6- Tetramethylpiperazine-2,5-dione
Listed in DataCite
1,3,4,6–tetramethylpiperazine-2,5-dione was synthesized, and the crystal structure was characterized by single crystal X-ray diffraction method, vibrational spectral measurements were obtained by Fourier transform infrared spectoscopy and Fourier transform raman spectroscopy.
Description
The measurements agree well with the calculated geometrical structure and harmonic vibrational wavenumbers (using ab initio and density functional theory Becke's three parameters hybrid method with the Lee, Yang and Parr non-local functions methods with 6-311 G and 6-311G** basis sets).
Links
Where it is published
- Repository landing page tandf.figshare.com/articles/dataset/Theoretical_and_Experimental_Vibrational_Prop… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.4001265.v1 ↗
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 10.1080/00387010.2016.1240086 doi.org/10.1080/00387010.2016.1240086 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.4001265.v1 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.4001265.v1 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Biological sciences · Chemical sciences · Health sciences · Mathematics · Physical sciences
- From keywords
- Medicine & Health
- Inferred from text
- Density functional theory 75%
Related
Provenance · 1 source records, 15 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.4001265.v1 | 14 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].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:health-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:mathematics | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:physical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · DataCite | vocabulary-mapper@1.0.0 | keywords['Medicine'] |
| concepts[method].local:method:dft | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (75%) |
| 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 |