Academic Journal
Προβολή σε EDS

Gas-phase reactions between diborane and carbon monoxide: A theoretical study

Λεπτομέρειες βιβλιογραφικής εγγραφής
Τίτλος: Gas-phase reactions between diborane and carbon monoxide: A theoretical study
Συγγραφείς: Hu, SW, Wang, Y, Wang, XY, Chu, TW, Liu, XQ
Συνεισφορές: Hu, SW (reprint author), Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China., Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China.
Πηγή: SCI ; EI
Στοιχεία εκδότη: journal of physical chemistry a
Έτος έκδοσης: 2003
Συλλογή: Peking University Institutional Repository (PKU IR) / 北京大学机构知识库
Θεματικοί όροι: CARBOXYLIC ESTERS, ALDOL REACTION, AB-INITIO, BORANE, DERIVATIVES, REDUCTIONS, REACTIVITY, ABINITIO, REAGENTS, ATOMS
Περιγραφή: Experimentally, gas-phase reactions between diborane (B2H6) and carbon monoxide (CO) produce borane carbonyl (BH3CO) and a less volatile material. To elucidate the unknown part of the products, we investigated the reactions of the B2H6:CO = 1:1 system using ab initio calculations at the MP2/6-311++g** level. Within the energy range of 120 kcal/mol, we located 41 minimum and 35 transition states on the potential energy surface. Among the intermediates and products, BH2OBHCH3 is thermodynamically most stable. Its formation releases energy of 64.59 kcal/mol and requires an activation energy of 36.20 kcal/mol at the rate-limiting step. On the contrary, the initially formed BH3CO + BH3 absorbs 14.75 kcal/mol of energy and requires 19.53 kcal/mol of activation energy. The results indicate that B2H6 can act as a reducing agent to hydrogenate CO at thermal equilibrium, whereas the formation of dative complex BH3CO is kinetically favored. Theoretically, several products containing boron, hydrogen, carbon, and oxygen can be isolated. ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; 1 ; ARTICLE ; 46 ; 9974-9983 ; 107
Τύπος εγγράφου: journal/newspaper
Γλώσσα: English
Relation: 1008918; https://hdl.handle.net/20.500.11897/151628; WOS:000186574600028
DOI: 10.1021/jp035875p
Διαθεσιμότητα: https://hdl.handle.net/20.500.11897/151628
https://doi.org/10.1021/jp035875p
Αριθμός Καταχώρησης: edsbas.F480AF4F
Βάση Δεδομένων: BASE
FullText Text:
  Availability: 0
CustomLinks:
  – Url: https://hdl.handle.net/20.500.11897/151628#
    Name: EDS - BASE (ns324271)
    Category: fullText
    Text: View record from BASE
Header DbId: edsbas
DbLabel: BASE
An: edsbas.F480AF4F
RelevancyScore: 762
AccessLevel: 3
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 762.014282226563
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Gas-phase reactions between diborane and carbon monoxide: A theoretical study
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Hu%2C+SW%22">Hu, SW</searchLink><br /><searchLink fieldCode="AR" term="%22Wang%2C+Y%22">Wang, Y</searchLink><br /><searchLink fieldCode="AR" term="%22Wang%2C+XY%22">Wang, XY</searchLink><br /><searchLink fieldCode="AR" term="%22Chu%2C+TW%22">Chu, TW</searchLink><br /><searchLink fieldCode="AR" term="%22Liu%2C+XQ%22">Liu, XQ</searchLink>
– Name: Author
  Label: Contributors
  Group: Au
  Data: Hu, SW (reprint author), Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China.<br />Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China.
– Name: TitleSource
  Label: Source
  Group: Src
  Data: SCI ; EI
– Name: Publisher
  Label: Publisher Information
  Group: PubInfo
  Data: journal of physical chemistry a
– Name: DatePubCY
  Label: Publication Year
  Group: Date
  Data: 2003
– Name: Subset
  Label: Collection
  Group: HoldingsInfo
  Data: Peking University Institutional Repository (PKU IR) / 北京大学机构知识库
– Name: Subject
  Label: Subject Terms
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22CARBOXYLIC+ESTERS%22">CARBOXYLIC ESTERS</searchLink><br /><searchLink fieldCode="DE" term="%22ALDOL+REACTION%22">ALDOL REACTION</searchLink><br /><searchLink fieldCode="DE" term="%22AB-INITIO%22">AB-INITIO</searchLink><br /><searchLink fieldCode="DE" term="%22BORANE%22">BORANE</searchLink><br /><searchLink fieldCode="DE" term="%22DERIVATIVES%22">DERIVATIVES</searchLink><br /><searchLink fieldCode="DE" term="%22REDUCTIONS%22">REDUCTIONS</searchLink><br /><searchLink fieldCode="DE" term="%22REACTIVITY%22">REACTIVITY</searchLink><br /><searchLink fieldCode="DE" term="%22ABINITIO%22">ABINITIO</searchLink><br /><searchLink fieldCode="DE" term="%22REAGENTS%22">REAGENTS</searchLink><br /><searchLink fieldCode="DE" term="%22ATOMS%22">ATOMS</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: Experimentally, gas-phase reactions between diborane (B2H6) and carbon monoxide (CO) produce borane carbonyl (BH3CO) and a less volatile material. To elucidate the unknown part of the products, we investigated the reactions of the B2H6:CO = 1:1 system using ab initio calculations at the MP2/6-311++g** level. Within the energy range of 120 kcal/mol, we located 41 minimum and 35 transition states on the potential energy surface. Among the intermediates and products, BH2OBHCH3 is thermodynamically most stable. Its formation releases energy of 64.59 kcal/mol and requires an activation energy of 36.20 kcal/mol at the rate-limiting step. On the contrary, the initially formed BH3CO + BH3 absorbs 14.75 kcal/mol of energy and requires 19.53 kcal/mol of activation energy. The results indicate that B2H6 can act as a reducing agent to hydrogenate CO at thermal equilibrium, whereas the formation of dative complex BH3CO is kinetically favored. Theoretically, several products containing boron, hydrogen, carbon, and oxygen can be isolated. ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; 1 ; ARTICLE ; 46 ; 9974-9983 ; 107
– Name: TypeDocument
  Label: Document Type
  Group: TypDoc
  Data: journal/newspaper
– Name: Language
  Label: Language
  Group: Lang
  Data: English
– Name: NoteTitleSource
  Label: Relation
  Group: SrcInfo
  Data: 1008918; https://hdl.handle.net/20.500.11897/151628; WOS:000186574600028
– Name: DOI
  Label: DOI
  Group: ID
  Data: 10.1021/jp035875p
– Name: URL
  Label: Availability
  Group: URL
  Data: https://hdl.handle.net/20.500.11897/151628<br />https://doi.org/10.1021/jp035875p
– Name: AN
  Label: Accession Number
  Group: ID
  Data: edsbas.F480AF4F
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsbas&AN=edsbas.F480AF4F
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/jp035875p
    Languages:
      – Text: English
    Subjects:
      – SubjectFull: CARBOXYLIC ESTERS
        Type: general
      – SubjectFull: ALDOL REACTION
        Type: general
      – SubjectFull: AB-INITIO
        Type: general
      – SubjectFull: BORANE
        Type: general
      – SubjectFull: DERIVATIVES
        Type: general
      – SubjectFull: REDUCTIONS
        Type: general
      – SubjectFull: REACTIVITY
        Type: general
      – SubjectFull: ABINITIO
        Type: general
      – SubjectFull: REAGENTS
        Type: general
      – SubjectFull: ATOMS
        Type: general
    Titles:
      – TitleFull: Gas-phase reactions between diborane and carbon monoxide: A theoretical study
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Hu, SW
      – PersonEntity:
          Name:
            NameFull: Wang, Y
      – PersonEntity:
          Name:
            NameFull: Wang, XY
      – PersonEntity:
          Name:
            NameFull: Chu, TW
      – PersonEntity:
          Name:
            NameFull: Liu, XQ
      – PersonEntity:
          Name:
            NameFull: Hu, SW (reprint author), Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China.
      – PersonEntity:
          Name:
            NameFull: Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China.
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 01
              Type: published
              Y: 2003
          Identifiers:
            – Type: issn-locals
              Value: edsbas
          Titles:
            – TitleFull: SCI ; EI
              Type: main
ResultId 1