Data · collection · 2016
Synthesis, crystal structure and DFT calculations of octahedral nickel(II) complexes derived from N ′-[( E )-phenyl(pyridin-2-yl)methylidene]benzohydrazide
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The two new nickel(II) complexes, [Ni(HL)(L)](NO 3 )∙H 2 O ( 1 ) and [Ni(L) 2 ] ( 2 ) (where HL/L = N ′-[( E )-phenyl(pyridin-2-yl)methylidene]benzohydrazide), have been synthesized and characterized by elemental analysis, spectroscopic, magnetic susceptibility, and cyclic voltammetric measurements.
Description
Single-crystal X-ray analysis of [Ni(HL)(L)](NO 3 )∙H 2 O ( 1 ) and [Ni(L) 2 ] ( 2 ) has revealed the presence of a distorted octahedral geometry around nickel(II).
The X-ray and spectral characterizations have confirmed the existence of the keto-enol form of the ligands in the complexes. The electronic structures and spectral properties of the ligands and the complexes have been explained by DFT and TDDFT calculations. Superoxide dismutase activity of these complexes has also been measured.
Links
Where it is published
- Repository landing page figshare.com/collections/Synthesis_crystal_structure_and_DFT_calculations_o… ↗
landing page · from DataCite
- Repository landing page figshare.com/collections/Synthesis_crystal_structure_and_DFT_calculations_o… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.c.3253975 ↗
DOI / persistent id · from DataCite
- DOI doi.org/10.6084/m9.figshare.c.3253975.v2 ↗
DOI / persistent id · from DataCite
Documentation and papers
- CC-BY creativecommons.org/licenses/by/3.0/us ↗
license · from DataCite
- IsSupplementTo 10.1080/00958972.2016.1189543 doi.org/10.1080/00958972.2016.1189543 ↗
publication · from DataCite
Catalogue records · 4
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.c.3253975.v2 ↗
metadata API · from DataCite
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.c.3253975 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.c.3253975.v2 ↗
catalogue entry · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.c.3253975 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical sciences · Chemical sciences · Earth and related environmental sciences · Earth and related environmental sciences · Physical sciences · Physical sciences
- From keywords
- Biochemistry and cell biology · Cancer · Cancer · Medicine & Health · Medicine & Health
- Inferred from text
- Density functional theory 65%
Related
Provenance · 2 source records, 18 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.c.3253975 | 13 d ago | JSON v1 |
| DataCite | 10.6084/m9.figshare.c.3253975.v2 | 13 d ago | JSON v1 |
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|---|---|---|---|
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| concepts[disease].local:disease:cancer | mapping · DataCite | vocabulary-mapper@1.0.0 | keywords['Cancer'] |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:earth-and-related-environmental-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:earth-and-related-environmental-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:physical-sciences | source · DataCite | connector:datacite@1.0.0 | |
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| concepts[field].local:field:medicine-health | mapping · DataCite | vocabulary-mapper@1.0.0 | keywords['Medicine'] |
| 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 (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 |