Exchange coupling in polynuclear nickel(II) complexes with pivalate and hexafluoroacetylacetonate ligands: a quantum chemical analysis View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-12

AUTHORS

M. M. Petrova, E. M. Zueva, E. Yu. Fursova

ABSTRACT

The electronic structures of polynuclear different-ligand nickel(ii) complexes [K2Ni6Piv7(hfac)3(OH)4(HPiv)2(Me2CO)2], [Ni6Piv4(hfac)4(OH)4(Me2CO)4], and [Ni8Piv10(hfac)2(OH)2(MeO)2(MeOH)2(HPiv)2] were studied within the framework of the DFT approach. For each complex, the isotropic exchange parameters for all pairs of paramagnetic centers were calculated. Based on the results obtained, models for Heisenberg-Dirac-van Vleck exchange interaction (with minimal number of parameters) were proposed, which can be used to describe the magnetic properties of the compounds under study. More... »

PAGES

2443-2450

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-011-0379-1

DOI

http://dx.doi.org/10.1007/s11172-011-0379-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1034071030


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": "Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation", 
          "id": "http://www.grid.ac/institutes/grid.77914.3c", 
          "name": [
            "Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Petrova", 
        "givenName": "M. M.", 
        "id": "sg:person.0747115766.12", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0747115766.12"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation", 
          "id": "http://www.grid.ac/institutes/grid.77914.3c", 
          "name": [
            "Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Zueva", 
        "givenName": "E. M.", 
        "id": "sg:person.0701002566.36", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0701002566.36"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "International Tomographic Center, Siberian Branch of the Russian Academy of Sciences, 3a ul. Institutskaya, 630090, Novosibirsk, Russian Federation", 
          "id": "http://www.grid.ac/institutes/grid.415877.8", 
          "name": [
            "International Tomographic Center, Siberian Branch of the Russian Academy of Sciences, 3a ul. Institutskaya, 630090, Novosibirsk, Russian Federation"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Fursova", 
        "givenName": "E. Yu.", 
        "id": "sg:person.07501453217.49", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07501453217.49"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "sg:pub.10.1038/nmat2133", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1041640333", 
          "https://doi.org/10.1038/nmat2133"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2011-12", 
    "datePublishedReg": "2011-12-01", 
    "description": "The electronic structures of polynuclear different-ligand nickel(ii) complexes [K2Ni6Piv7(hfac)3(OH)4(HPiv)2(Me2CO)2], [Ni6Piv4(hfac)4(OH)4(Me2CO)4], and [Ni8Piv10(hfac)2(OH)2(MeO)2(MeOH)2(HPiv)2] were studied within the framework of the DFT approach. For each complex, the isotropic exchange parameters for all pairs of paramagnetic centers were calculated. Based on the results obtained, models for Heisenberg-Dirac-van Vleck exchange interaction (with minimal number of parameters) were proposed, which can be used to describe the magnetic properties of the compounds under study.", 
    "genre": "article", 
    "id": "sg:pub.10.1007/s11172-011-0379-1", 
    "inLanguage": "en", 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1022309", 
        "issn": [
          "1063-5211", 
          "1026-3500"
        ], 
        "name": "Russian Chemical Bulletin", 
        "publisher": "Springer Nature", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "12", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "60"
      }
    ], 
    "keywords": [
      "quantum chemical analysis", 
      "Heisenberg-Dirac", 
      "hexafluoroacetylacetonate ligands", 
      "isotropic exchange parameters", 
      "DFT approach", 
      "electronic structure", 
      "paramagnetic centers", 
      "chemical analysis", 
      "magnetic properties", 
      "polynuclear", 
      "complexes", 
      "exchange interaction", 
      "exchange coupling", 
      "ligands", 
      "pivalate", 
      "compounds", 
      "exchange parameters", 
      "properties", 
      "structure", 
      "interaction", 
      "coupling", 
      "parameters", 
      "pairs", 
      "analysis", 
      "center", 
      "results", 
      "study", 
      "approach", 
      "framework", 
      "model", 
      "van Vleck exchange interaction", 
      "Vleck exchange interaction"
    ], 
    "name": "Exchange coupling in polynuclear nickel(II) complexes with pivalate and hexafluoroacetylacetonate ligands: a quantum chemical analysis", 
    "pagination": "2443-2450", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1034071030"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/s11172-011-0379-1"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/s11172-011-0379-1", 
      "https://app.dimensions.ai/details/publication/pub.1034071030"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2022-01-01T18:26", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20220101/entities/gbq_results/article/article_550.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "https://doi.org/10.1007/s11172-011-0379-1"
  }
]
 

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/s11172-011-0379-1'

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/s11172-011-0379-1'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s11172-011-0379-1'

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

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s11172-011-0379-1'


 

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

111 TRIPLES      22 PREDICATES      59 URIs      50 LITERALS      6 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/s11172-011-0379-1 schema:about anzsrc-for:03
2 anzsrc-for:0302
3 schema:author Nf3e5a641b22949649780f3a41332265c
4 schema:citation sg:pub.10.1038/nmat2133
5 schema:datePublished 2011-12
6 schema:datePublishedReg 2011-12-01
7 schema:description The electronic structures of polynuclear different-ligand nickel(ii) complexes [K2Ni6Piv7(hfac)3(OH)4(HPiv)2(Me2CO)2], [Ni6Piv4(hfac)4(OH)4(Me2CO)4], and [Ni8Piv10(hfac)2(OH)2(MeO)2(MeOH)2(HPiv)2] were studied within the framework of the DFT approach. For each complex, the isotropic exchange parameters for all pairs of paramagnetic centers were calculated. Based on the results obtained, models for Heisenberg-Dirac-van Vleck exchange interaction (with minimal number of parameters) were proposed, which can be used to describe the magnetic properties of the compounds under study.
8 schema:genre article
9 schema:inLanguage en
10 schema:isAccessibleForFree false
11 schema:isPartOf Nb11073f6fa3e4732892bec8b860d9093
12 Nf6834a911a8a487cb2118b1c06317710
13 sg:journal.1022309
14 schema:keywords DFT approach
15 Heisenberg-Dirac
16 Vleck exchange interaction
17 analysis
18 approach
19 center
20 chemical analysis
21 complexes
22 compounds
23 coupling
24 electronic structure
25 exchange coupling
26 exchange interaction
27 exchange parameters
28 framework
29 hexafluoroacetylacetonate ligands
30 interaction
31 isotropic exchange parameters
32 ligands
33 magnetic properties
34 model
35 pairs
36 paramagnetic centers
37 parameters
38 pivalate
39 polynuclear
40 properties
41 quantum chemical analysis
42 results
43 structure
44 study
45 van Vleck exchange interaction
46 schema:name Exchange coupling in polynuclear nickel(II) complexes with pivalate and hexafluoroacetylacetonate ligands: a quantum chemical analysis
47 schema:pagination 2443-2450
48 schema:productId N0a6da55c70cf4cb7a491fbdeb0521a07
49 Nc1579180f0794409933727ba54451a7a
50 schema:sameAs https://app.dimensions.ai/details/publication/pub.1034071030
51 https://doi.org/10.1007/s11172-011-0379-1
52 schema:sdDatePublished 2022-01-01T18:26
53 schema:sdLicense https://scigraph.springernature.com/explorer/license/
54 schema:sdPublisher N9082359d8bab46468714dd9e3fb2b946
55 schema:url https://doi.org/10.1007/s11172-011-0379-1
56 sgo:license sg:explorer/license/
57 sgo:sdDataset articles
58 rdf:type schema:ScholarlyArticle
59 N0a6da55c70cf4cb7a491fbdeb0521a07 schema:name dimensions_id
60 schema:value pub.1034071030
61 rdf:type schema:PropertyValue
62 N9082359d8bab46468714dd9e3fb2b946 schema:name Springer Nature - SN SciGraph project
63 rdf:type schema:Organization
64 Na853ef8076c04d119aef28cd294af76d rdf:first sg:person.0701002566.36
65 rdf:rest Nea2610458a9d42e3b83d76e3ac3a34d7
66 Nb11073f6fa3e4732892bec8b860d9093 schema:issueNumber 12
67 rdf:type schema:PublicationIssue
68 Nc1579180f0794409933727ba54451a7a schema:name doi
69 schema:value 10.1007/s11172-011-0379-1
70 rdf:type schema:PropertyValue
71 Nea2610458a9d42e3b83d76e3ac3a34d7 rdf:first sg:person.07501453217.49
72 rdf:rest rdf:nil
73 Nf3e5a641b22949649780f3a41332265c rdf:first sg:person.0747115766.12
74 rdf:rest Na853ef8076c04d119aef28cd294af76d
75 Nf6834a911a8a487cb2118b1c06317710 schema:volumeNumber 60
76 rdf:type schema:PublicationVolume
77 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
78 schema:name Chemical Sciences
79 rdf:type schema:DefinedTerm
80 anzsrc-for:0302 schema:inDefinedTermSet anzsrc-for:
81 schema:name Inorganic Chemistry
82 rdf:type schema:DefinedTerm
83 sg:journal.1022309 schema:issn 1026-3500
84 1063-5211
85 schema:name Russian Chemical Bulletin
86 schema:publisher Springer Nature
87 rdf:type schema:Periodical
88 sg:person.0701002566.36 schema:affiliation grid-institutes:grid.77914.3c
89 schema:familyName Zueva
90 schema:givenName E. M.
91 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0701002566.36
92 rdf:type schema:Person
93 sg:person.0747115766.12 schema:affiliation grid-institutes:grid.77914.3c
94 schema:familyName Petrova
95 schema:givenName M. M.
96 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0747115766.12
97 rdf:type schema:Person
98 sg:person.07501453217.49 schema:affiliation grid-institutes:grid.415877.8
99 schema:familyName Fursova
100 schema:givenName E. Yu.
101 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07501453217.49
102 rdf:type schema:Person
103 sg:pub.10.1038/nmat2133 schema:sameAs https://app.dimensions.ai/details/publication/pub.1041640333
104 https://doi.org/10.1038/nmat2133
105 rdf:type schema:CreativeWork
106 grid-institutes:grid.415877.8 schema:alternateName International Tomographic Center, Siberian Branch of the Russian Academy of Sciences, 3a ul. Institutskaya, 630090, Novosibirsk, Russian Federation
107 schema:name International Tomographic Center, Siberian Branch of the Russian Academy of Sciences, 3a ul. Institutskaya, 630090, Novosibirsk, Russian Federation
108 rdf:type schema:Organization
109 grid-institutes:grid.77914.3c schema:alternateName Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation
110 schema:name Kazan State Technological University, 68 ul. K. Marksa, 420015, Kazan, Russian Federation
111 rdf:type schema:Organization
 




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


...