Computational design of mixed-ligand adducts of Co aminovinyl ketonates with redox-active o-quinones and their derivatives View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2014-04

AUTHORS

A. A. Starikova, R. M. Minyaev, V. I. Minkin

ABSTRACT

The adducts of cobalt aminovinyl ketonates with o-benzoquinones, o-benzoquinone imines, and o-benzoquinone diimines were studied by the density functional theory method (B3LYP*/6-311++G(d,p)). For all of the compounds, the ground states are low-spin structures containing a trivalent cobalt atom and a redox-active ligand in the semiquinonate form. The bulky substituents at the bis-chelate and ligand nitrogen atoms favor a decrease in the energy difference between the low-spin and high-spin isomers of the adducts containing LSCoIII and HSCoII atoms, respectively. These compounds can exhibit valence tautomerism in the crystalline state, but the relatively low stabilization energies of the high-spin isomers in solutions may induce a competing process: dissociation into the original bis-chelate and redox-active ligand. More... »

PAGES

812-820

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-014-0514-x

DOI

http://dx.doi.org/10.1007/s11172-014-0514-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1015488724


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Chemical Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0302", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Inorganic Chemistry", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation", 
          "id": "http://www.grid.ac/institutes/grid.182798.d", 
          "name": [
            "Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Starikova", 
        "givenName": "A. A.", 
        "id": "sg:person.01366450202.03", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01366450202.03"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation", 
          "id": "http://www.grid.ac/institutes/grid.182798.d", 
          "name": [
            "Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Minyaev", 
        "givenName": "R. M.", 
        "id": "sg:person.01047475616.15", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01047475616.15"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation", 
          "id": "http://www.grid.ac/institutes/grid.182798.d", 
          "name": [
            "Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Minkin", 
        "givenName": "V. I.", 
        "id": "sg:person.07535265367.87", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07535265367.87"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1007/s11172-013-0251-6", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1003555273", 
          "https://doi.org/10.1007/s11172-013-0251-6"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s11172-008-0111-y", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1005245891", 
          "https://doi.org/10.1007/s11172-008-0111-y"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1134/s0012500811120056", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1008460008", 
          "https://doi.org/10.1134/s0012500811120056"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1007/s00214-001-0300-3", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1053008121", 
          "https://doi.org/10.1007/s00214-001-0300-3"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "sg:pub.10.1134/s0012500810120037", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1031299549", 
          "https://doi.org/10.1134/s0012500810120037"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2014-04", 
    "datePublishedReg": "2014-04-01", 
    "description": "The adducts of cobalt aminovinyl ketonates with o-benzoquinones, o-benzoquinone imines, and o-benzoquinone diimines were studied by the density functional theory method (B3LYP*/6-311++G(d,p)). For all of the compounds, the ground states are low-spin structures containing a trivalent cobalt atom and a redox-active ligand in the semiquinonate form. The bulky substituents at the bis-chelate and ligand nitrogen atoms favor a decrease in the energy difference between the low-spin and high-spin isomers of the adducts containing LSCoIII and HSCoII atoms, respectively. These compounds can exhibit valence tautomerism in the crystalline state, but the relatively low stabilization energies of the high-spin isomers in solutions may induce a competing process: dissociation into the original bis-chelate and redox-active ligand.", 
    "genre": "article", 
    "id": "sg:pub.10.1007/s11172-014-0514-x", 
    "inLanguage": "en", 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1022309", 
        "issn": [
          "1063-5211", 
          "1026-3500"
        ], 
        "name": "Russian Chemical Bulletin", 
        "publisher": "Springer Nature", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "4", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "63"
      }
    ], 
    "keywords": [
      "redox-active ligand", 
      "trivalent cobalt atom", 
      "low stabilization energy", 
      "density functional theory method", 
      "functional theory method", 
      "benzoquinone diimine", 
      "valence tautomerism", 
      "semiquinonate form", 
      "nitrogen atoms", 
      "stabilization energy", 
      "bulky substituents", 
      "crystalline state", 
      "cobalt atoms", 
      "theory method", 
      "adducts", 
      "energy difference", 
      "low-spin structure", 
      "ketonate", 
      "computational design", 
      "atoms", 
      "ligands", 
      "isomers", 
      "compounds", 
      "ground state", 
      "diimine", 
      "benzoquinone imine", 
      "tautomerism", 
      "imines", 
      "benzoquinone", 
      "substituents", 
      "CO", 
      "derivatives", 
      "quinone", 
      "dissociation", 
      "solution", 
      "structure", 
      "energy", 
      "state", 
      "process", 
      "method", 
      "high-spin isomers", 
      "form", 
      "decrease", 
      "design", 
      "differences", 
      "cobalt aminovinyl ketonates", 
      "aminovinyl ketonates", 
      "LSCoIII", 
      "mixed-ligand adducts"
    ], 
    "name": "Computational design of mixed-ligand adducts of Co aminovinyl ketonates with redox-active o-quinones and their derivatives", 
    "pagination": "812-820", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1015488724"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/s11172-014-0514-x"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/s11172-014-0514-x", 
      "https://app.dimensions.ai/details/publication/pub.1015488724"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2021-11-01T18:21", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20211101/entities/gbq_results/article/article_621.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1007/s11172-014-0514-x"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/s11172-014-0514-x'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s11172-014-0514-x'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s11172-014-0514-x'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s11172-014-0514-x'


 

This table displays all metadata directly associated to this object as RDF triples.

141 TRIPLES      22 PREDICATES      80 URIs      67 LITERALS      6 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/s11172-014-0514-x schema:about anzsrc-for:03
2 anzsrc-for:0302
3 schema:author N1780b6f1bd8a451298a18b972b80d6a6
4 schema:citation sg:pub.10.1007/s00214-001-0300-3
5 sg:pub.10.1007/s11172-008-0111-y
6 sg:pub.10.1007/s11172-013-0251-6
7 sg:pub.10.1134/s0012500810120037
8 sg:pub.10.1134/s0012500811120056
9 schema:datePublished 2014-04
10 schema:datePublishedReg 2014-04-01
11 schema:description The adducts of cobalt aminovinyl ketonates with o-benzoquinones, o-benzoquinone imines, and o-benzoquinone diimines were studied by the density functional theory method (B3LYP*/6-311++G(d,p)). For all of the compounds, the ground states are low-spin structures containing a trivalent cobalt atom and a redox-active ligand in the semiquinonate form. The bulky substituents at the bis-chelate and ligand nitrogen atoms favor a decrease in the energy difference between the low-spin and high-spin isomers of the adducts containing LSCoIII and HSCoII atoms, respectively. These compounds can exhibit valence tautomerism in the crystalline state, but the relatively low stabilization energies of the high-spin isomers in solutions may induce a competing process: dissociation into the original bis-chelate and redox-active ligand.
12 schema:genre article
13 schema:inLanguage en
14 schema:isAccessibleForFree false
15 schema:isPartOf N066218aef3304a9381ea93356eba1747
16 N2b2e566a9eff4dc69882f896f2c352db
17 sg:journal.1022309
18 schema:keywords CO
19 LSCoIII
20 adducts
21 aminovinyl ketonates
22 atoms
23 benzoquinone
24 benzoquinone diimine
25 benzoquinone imine
26 bulky substituents
27 cobalt aminovinyl ketonates
28 cobalt atoms
29 compounds
30 computational design
31 crystalline state
32 decrease
33 density functional theory method
34 derivatives
35 design
36 differences
37 diimine
38 dissociation
39 energy
40 energy difference
41 form
42 functional theory method
43 ground state
44 high-spin isomers
45 imines
46 isomers
47 ketonate
48 ligands
49 low stabilization energy
50 low-spin structure
51 method
52 mixed-ligand adducts
53 nitrogen atoms
54 process
55 quinone
56 redox-active ligand
57 semiquinonate form
58 solution
59 stabilization energy
60 state
61 structure
62 substituents
63 tautomerism
64 theory method
65 trivalent cobalt atom
66 valence tautomerism
67 schema:name Computational design of mixed-ligand adducts of Co aminovinyl ketonates with redox-active o-quinones and their derivatives
68 schema:pagination 812-820
69 schema:productId N6a6603a870db4f48bb90afc853bce034
70 Ne36024a1c1dc421d99083c5eea51d129
71 schema:sameAs https://app.dimensions.ai/details/publication/pub.1015488724
72 https://doi.org/10.1007/s11172-014-0514-x
73 schema:sdDatePublished 2021-11-01T18:21
74 schema:sdLicense https://scigraph.springernature.com/explorer/license/
75 schema:sdPublisher Nae652235f9804d189aa99c1422debd5f
76 schema:url https://doi.org/10.1007/s11172-014-0514-x
77 sgo:license sg:explorer/license/
78 sgo:sdDataset articles
79 rdf:type schema:ScholarlyArticle
80 N066218aef3304a9381ea93356eba1747 schema:issueNumber 4
81 rdf:type schema:PublicationIssue
82 N1780b6f1bd8a451298a18b972b80d6a6 rdf:first sg:person.01366450202.03
83 rdf:rest Nadcaaffffe64441f87c980958da6ec61
84 N2b2e566a9eff4dc69882f896f2c352db schema:volumeNumber 63
85 rdf:type schema:PublicationVolume
86 N6a6603a870db4f48bb90afc853bce034 schema:name doi
87 schema:value 10.1007/s11172-014-0514-x
88 rdf:type schema:PropertyValue
89 Nadcaaffffe64441f87c980958da6ec61 rdf:first sg:person.01047475616.15
90 rdf:rest Ndebe1a82f81f413ca1265fabcde61a3d
91 Nae652235f9804d189aa99c1422debd5f schema:name Springer Nature - SN SciGraph project
92 rdf:type schema:Organization
93 Ndebe1a82f81f413ca1265fabcde61a3d rdf:first sg:person.07535265367.87
94 rdf:rest rdf:nil
95 Ne36024a1c1dc421d99083c5eea51d129 schema:name dimensions_id
96 schema:value pub.1015488724
97 rdf:type schema:PropertyValue
98 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
99 schema:name Chemical Sciences
100 rdf:type schema:DefinedTerm
101 anzsrc-for:0302 schema:inDefinedTermSet anzsrc-for:
102 schema:name Inorganic Chemistry
103 rdf:type schema:DefinedTerm
104 sg:journal.1022309 schema:issn 1026-3500
105 1063-5211
106 schema:name Russian Chemical Bulletin
107 schema:publisher Springer Nature
108 rdf:type schema:Periodical
109 sg:person.01047475616.15 schema:affiliation grid-institutes:grid.182798.d
110 schema:familyName Minyaev
111 schema:givenName R. M.
112 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01047475616.15
113 rdf:type schema:Person
114 sg:person.01366450202.03 schema:affiliation grid-institutes:grid.182798.d
115 schema:familyName Starikova
116 schema:givenName A. A.
117 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01366450202.03
118 rdf:type schema:Person
119 sg:person.07535265367.87 schema:affiliation grid-institutes:grid.182798.d
120 schema:familyName Minkin
121 schema:givenName V. I.
122 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07535265367.87
123 rdf:type schema:Person
124 sg:pub.10.1007/s00214-001-0300-3 schema:sameAs https://app.dimensions.ai/details/publication/pub.1053008121
125 https://doi.org/10.1007/s00214-001-0300-3
126 rdf:type schema:CreativeWork
127 sg:pub.10.1007/s11172-008-0111-y schema:sameAs https://app.dimensions.ai/details/publication/pub.1005245891
128 https://doi.org/10.1007/s11172-008-0111-y
129 rdf:type schema:CreativeWork
130 sg:pub.10.1007/s11172-013-0251-6 schema:sameAs https://app.dimensions.ai/details/publication/pub.1003555273
131 https://doi.org/10.1007/s11172-013-0251-6
132 rdf:type schema:CreativeWork
133 sg:pub.10.1134/s0012500810120037 schema:sameAs https://app.dimensions.ai/details/publication/pub.1031299549
134 https://doi.org/10.1134/s0012500810120037
135 rdf:type schema:CreativeWork
136 sg:pub.10.1134/s0012500811120056 schema:sameAs https://app.dimensions.ai/details/publication/pub.1008460008
137 https://doi.org/10.1134/s0012500811120056
138 rdf:type schema:CreativeWork
139 grid-institutes:grid.182798.d schema:alternateName Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation
140 schema:name Research Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation
141 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...