Can the bis(diboranyl) structure of B4H10 observed? The story continues

    Research output: Contribution to journalArticleResearchpeer-review

    Abstract

    Pathways for the conversion of the unknown bis(diboranyl) isomer of tetraborane(10) (B4H10) to the known arachno isomer have been determined for the first time with the use of an electron correlation ab initio quantum chemical method and without the use of constraints in determination of the transition structures. Two isomers of tetraborane-(10), one new, with a pentacoordinated boron atom have been found on the theoretical potential energy surface. Several other pathways for molecular rearrangement of tetraborane(10) have also been characterized. The theoretical method was MP2 theory with the 6-31G(d,p) basis set. The most likely pathway for the conversion of the bis-(diboranyl) isomer of tetraborane(10) to the arachno isomer is a concerted pathway with two pentacoordinated intermediates. The highest energy transition state for this pathway lies 27.7 kcal/mol above the bis(diboranyl) isomer. At the same level of the theory, the bis(diboranyl) isomer lies 9.2 kcal/mol above the known arachno isomer. The two isomers with a pentacoordinated boron atom lie 12.5 and 13.1 kcal/mol above the arachno isomer.
    Original languageEnglish
    Pages (from-to)8176-8184
    Number of pages9
    JournalInorganic Chemistry
    Volume43
    Issue number25
    Publication statusPublished - 2004

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    @article{88b87ff1144e4c0989965a59fa3866ba,
    title = "Can the bis(diboranyl) structure of B4H10 observed? The story continues",
    abstract = "Pathways for the conversion of the unknown bis(diboranyl) isomer of tetraborane(10) (B4H10) to the known arachno isomer have been determined for the first time with the use of an electron correlation ab initio quantum chemical method and without the use of constraints in determination of the transition structures. Two isomers of tetraborane-(10), one new, with a pentacoordinated boron atom have been found on the theoretical potential energy surface. Several other pathways for molecular rearrangement of tetraborane(10) have also been characterized. The theoretical method was MP2 theory with the 6-31G(d,p) basis set. The most likely pathway for the conversion of the bis-(diboranyl) isomer of tetraborane(10) to the arachno isomer is a concerted pathway with two pentacoordinated intermediates. The highest energy transition state for this pathway lies 27.7 kcal/mol above the bis(diboranyl) isomer. At the same level of the theory, the bis(diboranyl) isomer lies 9.2 kcal/mol above the known arachno isomer. The two isomers with a pentacoordinated boron atom lie 12.5 and 13.1 kcal/mol above the arachno isomer.",
    keywords = "borane derivative, boron, ab initio calculation, article, chemical analysis, chemical structure, correlation analysis, electron, energy, isomer, quantum chemistry, reaction analysis, structure analysis, surface property, theoretical study",
    author = "Vinuthaa Murthy and B Duke",
    year = "2004",
    language = "English",
    volume = "43",
    pages = "8176--8184",
    journal = "Inorganic Chemistry",
    issn = "0020-1669",
    publisher = "American Chemical Society",
    number = "25",

    }

    Can the bis(diboranyl) structure of B4H10 observed? The story continues. / Murthy, Vinuthaa; Duke, B.

    In: Inorganic Chemistry, Vol. 43, No. 25, 2004, p. 8176-8184.

    Research output: Contribution to journalArticleResearchpeer-review

    TY - JOUR

    T1 - Can the bis(diboranyl) structure of B4H10 observed? The story continues

    AU - Murthy, Vinuthaa

    AU - Duke, B

    PY - 2004

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    N2 - Pathways for the conversion of the unknown bis(diboranyl) isomer of tetraborane(10) (B4H10) to the known arachno isomer have been determined for the first time with the use of an electron correlation ab initio quantum chemical method and without the use of constraints in determination of the transition structures. Two isomers of tetraborane-(10), one new, with a pentacoordinated boron atom have been found on the theoretical potential energy surface. Several other pathways for molecular rearrangement of tetraborane(10) have also been characterized. The theoretical method was MP2 theory with the 6-31G(d,p) basis set. The most likely pathway for the conversion of the bis-(diboranyl) isomer of tetraborane(10) to the arachno isomer is a concerted pathway with two pentacoordinated intermediates. The highest energy transition state for this pathway lies 27.7 kcal/mol above the bis(diboranyl) isomer. At the same level of the theory, the bis(diboranyl) isomer lies 9.2 kcal/mol above the known arachno isomer. The two isomers with a pentacoordinated boron atom lie 12.5 and 13.1 kcal/mol above the arachno isomer.

    AB - Pathways for the conversion of the unknown bis(diboranyl) isomer of tetraborane(10) (B4H10) to the known arachno isomer have been determined for the first time with the use of an electron correlation ab initio quantum chemical method and without the use of constraints in determination of the transition structures. Two isomers of tetraborane-(10), one new, with a pentacoordinated boron atom have been found on the theoretical potential energy surface. Several other pathways for molecular rearrangement of tetraborane(10) have also been characterized. The theoretical method was MP2 theory with the 6-31G(d,p) basis set. The most likely pathway for the conversion of the bis-(diboranyl) isomer of tetraborane(10) to the arachno isomer is a concerted pathway with two pentacoordinated intermediates. The highest energy transition state for this pathway lies 27.7 kcal/mol above the bis(diboranyl) isomer. At the same level of the theory, the bis(diboranyl) isomer lies 9.2 kcal/mol above the known arachno isomer. The two isomers with a pentacoordinated boron atom lie 12.5 and 13.1 kcal/mol above the arachno isomer.

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