Two-dimensional lattice oligomers of diboraspiropentadiene: a quantum chemical study View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-11

AUTHORS

V. I. Minkin, V. E. Avakyan, R. M. Minyaev

ABSTRACT

According to B3LYP/6-311G(d,p) density functional calculations, the most energetically favorable method of assembling diboraspiropentadiene molecules into dimers, trimers, tetramers, and higher two-dimensional (2D) oligomers is to join the diboraspiropentadiene units with the formation of C-B bonds and the diboraspiropentadiene units trans-arranged relative to these bonds. Using this procedure, stable 2D lattice structures comprising 4, 7, 9, 16, or 25 monomer units were constructed in such a manner that each unit retains a nonclassical planar configuration of four bonds formed by the central carbon atom. Enlargement of the planar oligomers results in narrowing of the HOMO-LUMO gap and a considerable increase in the dipole moment. High negative NICS values suggest that the three-membered rings retain their aromaticity, whereas the ten-membered rings formed involving different monomer units in constructing oligomeric structures are strongly antiaromatic. More... »

PAGES

2188-2195

References to SciGraph publications

  • 2011-03-20. Covalent bulk functionalization of graphene in NATURE CHEMISTRY
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/s11172-011-0337-y

    DOI

    http://dx.doi.org/10.1007/s11172-011-0337-y

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1019721876


    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/2008/0307", 
            "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
            "name": "Theoretical and Computational Chemistry", 
            "type": "DefinedTerm"
          }
        ], 
        "author": [
          {
            "affiliation": {
              "alternateName": "Institute of Physical and Organic Chemistry of Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation", 
              "id": "http://www.grid.ac/institutes/grid.182798.d", 
              "name": [
                "Institute of Physical and Organic Chemistry of 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"
          }, 
          {
            "affiliation": {
              "alternateName": "Institute of Physical and Organic Chemistry of Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation", 
              "id": "http://www.grid.ac/institutes/grid.182798.d", 
              "name": [
                "Institute of Physical and Organic Chemistry of Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Avakyan", 
            "givenName": "V. E.", 
            "id": "sg:person.011345300167.19", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.011345300167.19"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Institute of Physical and Organic Chemistry of Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation", 
              "id": "http://www.grid.ac/institutes/grid.182798.d", 
              "name": [
                "Institute of Physical and Organic Chemistry of 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"
          }
        ], 
        "citation": [
          {
            "id": "sg:pub.10.1038/nchem.1010", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1038598812", 
              "https://doi.org/10.1038/nchem.1010"
            ], 
            "type": "CreativeWork"
          }
        ], 
        "datePublished": "2011-11", 
        "datePublishedReg": "2011-11-01", 
        "description": "According to B3LYP/6-311G(d,p) density functional calculations, the most energetically favorable method of assembling diboraspiropentadiene molecules into dimers, trimers, tetramers, and higher two-dimensional (2D) oligomers is to join the diboraspiropentadiene units with the formation of C-B bonds and the diboraspiropentadiene units trans-arranged relative to these bonds. Using this procedure, stable 2D lattice structures comprising 4, 7, 9, 16, or 25 monomer units were constructed in such a manner that each unit retains a nonclassical planar configuration of four bonds formed by the central carbon atom. Enlargement of the planar oligomers results in narrowing of the HOMO-LUMO gap and a considerable increase in the dipole moment. High negative NICS values suggest that the three-membered rings retain their aromaticity, whereas the ten-membered rings formed involving different monomer units in constructing oligomeric structures are strongly antiaromatic.", 
        "genre": "article", 
        "id": "sg:pub.10.1007/s11172-011-0337-y", 
        "inLanguage": "en", 
        "isAccessibleForFree": false, 
        "isPartOf": [
          {
            "id": "sg:journal.1022309", 
            "issn": [
              "1063-5211", 
              "1026-3500"
            ], 
            "name": "Russian Chemical Bulletin", 
            "publisher": "Springer Nature", 
            "type": "Periodical"
          }, 
          {
            "issueNumber": "11", 
            "type": "PublicationIssue"
          }, 
          {
            "type": "PublicationVolume", 
            "volumeNumber": "60"
          }
        ], 
        "keywords": [
          "monomer units", 
          "two-dimensional oligomers", 
          "quantum chemical study", 
          "HOMO-LUMO gap", 
          "central carbon atom", 
          "density functional calculations", 
          "negative NICS values", 
          "different monomer units", 
          "chemical studies", 
          "functional calculations", 
          "carbon atoms", 
          "bonds", 
          "NICS values", 
          "dipole moment", 
          "planar configuration", 
          "oligomers", 
          "lattice structure", 
          "oligomeric structure", 
          "B3LYP/6", 
          "ring", 
          "aromaticity", 
          "molecules", 
          "structure", 
          "atoms", 
          "favorable method", 
          "trimer", 
          "dimer", 
          "considerable increase", 
          "tetramer", 
          "calculations", 
          "units", 
          "formation", 
          "planar", 
          "method", 
          "configuration", 
          "gap", 
          "moment", 
          "procedure", 
          "values", 
          "results", 
          "increase", 
          "study", 
          "narrowing", 
          "manner", 
          "relatives", 
          "enlargement", 
          "diboraspiropentadiene molecules", 
          "diboraspiropentadiene units", 
          "trans-arranged relative", 
          "stable 2D lattice structures", 
          "nonclassical planar configuration", 
          "High negative NICS values", 
          "Two-dimensional lattice oligomers", 
          "lattice oligomers", 
          "diboraspiropentadiene"
        ], 
        "name": "Two-dimensional lattice oligomers of diboraspiropentadiene: a quantum chemical study", 
        "pagination": "2188-2195", 
        "productId": [
          {
            "name": "dimensions_id", 
            "type": "PropertyValue", 
            "value": [
              "pub.1019721876"
            ]
          }, 
          {
            "name": "doi", 
            "type": "PropertyValue", 
            "value": [
              "10.1007/s11172-011-0337-y"
            ]
          }
        ], 
        "sameAs": [
          "https://doi.org/10.1007/s11172-011-0337-y", 
          "https://app.dimensions.ai/details/publication/pub.1019721876"
        ], 
        "sdDataset": "articles", 
        "sdDatePublished": "2021-11-01T18:16", 
        "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_554.jsonl", 
        "type": "ScholarlyArticle", 
        "url": "https://doi.org/10.1007/s11172-011-0337-y"
      }
    ]
     

    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/s11172-011-0337-y'

    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/s11172-011-0337-y'

    Turtle is a human-readable linked data format.

    curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s11172-011-0337-y'

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

    curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s11172-011-0337-y'


     

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

    131 TRIPLES      22 PREDICATES      82 URIs      73 LITERALS      6 BLANK NODES

    Subject Predicate Object
    1 sg:pub.10.1007/s11172-011-0337-y schema:about anzsrc-for:03
    2 anzsrc-for:0307
    3 schema:author N8cf95ba5331946a094eff026d1f8c01b
    4 schema:citation sg:pub.10.1038/nchem.1010
    5 schema:datePublished 2011-11
    6 schema:datePublishedReg 2011-11-01
    7 schema:description According to B3LYP/6-311G(d,p) density functional calculations, the most energetically favorable method of assembling diboraspiropentadiene molecules into dimers, trimers, tetramers, and higher two-dimensional (2D) oligomers is to join the diboraspiropentadiene units with the formation of C-B bonds and the diboraspiropentadiene units trans-arranged relative to these bonds. Using this procedure, stable 2D lattice structures comprising 4, 7, 9, 16, or 25 monomer units were constructed in such a manner that each unit retains a nonclassical planar configuration of four bonds formed by the central carbon atom. Enlargement of the planar oligomers results in narrowing of the HOMO-LUMO gap and a considerable increase in the dipole moment. High negative NICS values suggest that the three-membered rings retain their aromaticity, whereas the ten-membered rings formed involving different monomer units in constructing oligomeric structures are strongly antiaromatic.
    8 schema:genre article
    9 schema:inLanguage en
    10 schema:isAccessibleForFree false
    11 schema:isPartOf N9d1a0edd2c704f53ba2fcc7a90bc9965
    12 N9d7f4a0f6fca40faacf2340791144170
    13 sg:journal.1022309
    14 schema:keywords B3LYP/6
    15 HOMO-LUMO gap
    16 High negative NICS values
    17 NICS values
    18 Two-dimensional lattice oligomers
    19 aromaticity
    20 atoms
    21 bonds
    22 calculations
    23 carbon atoms
    24 central carbon atom
    25 chemical studies
    26 configuration
    27 considerable increase
    28 density functional calculations
    29 diboraspiropentadiene
    30 diboraspiropentadiene molecules
    31 diboraspiropentadiene units
    32 different monomer units
    33 dimer
    34 dipole moment
    35 enlargement
    36 favorable method
    37 formation
    38 functional calculations
    39 gap
    40 increase
    41 lattice oligomers
    42 lattice structure
    43 manner
    44 method
    45 molecules
    46 moment
    47 monomer units
    48 narrowing
    49 negative NICS values
    50 nonclassical planar configuration
    51 oligomeric structure
    52 oligomers
    53 planar
    54 planar configuration
    55 procedure
    56 quantum chemical study
    57 relatives
    58 results
    59 ring
    60 stable 2D lattice structures
    61 structure
    62 study
    63 tetramer
    64 trans-arranged relative
    65 trimer
    66 two-dimensional oligomers
    67 units
    68 values
    69 schema:name Two-dimensional lattice oligomers of diboraspiropentadiene: a quantum chemical study
    70 schema:pagination 2188-2195
    71 schema:productId Nb5426936c5ef4636872f83ee4320f848
    72 Ndbf24900979a42e4b3f767121e29ae9d
    73 schema:sameAs https://app.dimensions.ai/details/publication/pub.1019721876
    74 https://doi.org/10.1007/s11172-011-0337-y
    75 schema:sdDatePublished 2021-11-01T18:16
    76 schema:sdLicense https://scigraph.springernature.com/explorer/license/
    77 schema:sdPublisher N7568939d79f442209b2fad9c48ddbd59
    78 schema:url https://doi.org/10.1007/s11172-011-0337-y
    79 sgo:license sg:explorer/license/
    80 sgo:sdDataset articles
    81 rdf:type schema:ScholarlyArticle
    82 N7568939d79f442209b2fad9c48ddbd59 schema:name Springer Nature - SN SciGraph project
    83 rdf:type schema:Organization
    84 N8cf95ba5331946a094eff026d1f8c01b rdf:first sg:person.07535265367.87
    85 rdf:rest Nb59dd44c0cc9442384e34534c2fe3398
    86 N9bef9f0e9fed460e9022f856bb7bf1e9 rdf:first sg:person.01047475616.15
    87 rdf:rest rdf:nil
    88 N9d1a0edd2c704f53ba2fcc7a90bc9965 schema:volumeNumber 60
    89 rdf:type schema:PublicationVolume
    90 N9d7f4a0f6fca40faacf2340791144170 schema:issueNumber 11
    91 rdf:type schema:PublicationIssue
    92 Nb5426936c5ef4636872f83ee4320f848 schema:name dimensions_id
    93 schema:value pub.1019721876
    94 rdf:type schema:PropertyValue
    95 Nb59dd44c0cc9442384e34534c2fe3398 rdf:first sg:person.011345300167.19
    96 rdf:rest N9bef9f0e9fed460e9022f856bb7bf1e9
    97 Ndbf24900979a42e4b3f767121e29ae9d schema:name doi
    98 schema:value 10.1007/s11172-011-0337-y
    99 rdf:type schema:PropertyValue
    100 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
    101 schema:name Chemical Sciences
    102 rdf:type schema:DefinedTerm
    103 anzsrc-for:0307 schema:inDefinedTermSet anzsrc-for:
    104 schema:name Theoretical and Computational Chemistry
    105 rdf:type schema:DefinedTerm
    106 sg:journal.1022309 schema:issn 1026-3500
    107 1063-5211
    108 schema:name Russian Chemical Bulletin
    109 schema:publisher Springer Nature
    110 rdf:type schema:Periodical
    111 sg:person.01047475616.15 schema:affiliation grid-institutes:grid.182798.d
    112 schema:familyName Minyaev
    113 schema:givenName R. M.
    114 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01047475616.15
    115 rdf:type schema:Person
    116 sg:person.011345300167.19 schema:affiliation grid-institutes:grid.182798.d
    117 schema:familyName Avakyan
    118 schema:givenName V. E.
    119 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.011345300167.19
    120 rdf:type schema:Person
    121 sg:person.07535265367.87 schema:affiliation grid-institutes:grid.182798.d
    122 schema:familyName Minkin
    123 schema:givenName V. I.
    124 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.07535265367.87
    125 rdf:type schema:Person
    126 sg:pub.10.1038/nchem.1010 schema:sameAs https://app.dimensions.ai/details/publication/pub.1038598812
    127 https://doi.org/10.1038/nchem.1010
    128 rdf:type schema:CreativeWork
    129 grid-institutes:grid.182798.d schema:alternateName Institute of Physical and Organic Chemistry of Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation
    130 schema:name Institute of Physical and Organic Chemistry of Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation
    131 rdf:type schema:Organization
     




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


    ...