Kinetics of the Decomposition of BH3PF3 and Related Compounds. A Revised Estimate of the Dissociation Energy of Diborane1

Burg, Anton B.; Fu, Yuan-Chin

doi:10.1021/ja00958a013

Cited by 46 publications

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“…To our knowledge, the SiH 4 - n X n −BH 3 complexes, though simple and important, have not been subjected to any theoretical or experimental investigations. , The results and discussions about the SiH 4 - n X n −BH 3 complexes obtained in this work are, therefore, intentionally compared with the more familiar borane adducts B 2 H 6 , − B 2 H 7 - , − and NH 3 −BH 3 , − in a sense that the hydrogen-bridged conformers are analogues of B 2 H 6 or B 2 H 7 - with one BH 3 or BH 4 - replaced by a SiH 4 - n X n , whereas the halogen-bridged conformers are analogues of the NH 3 −BH 3 with the electron donor NH 3 replaced by a SiH 4 - n X n . Such comparisons are also motivated by the desire to understand the possible gas-phase reactions between SiH 4 - n X n and B 2 H 6 as they are both involved in the initial stage of CVD processes.…”

Section: Resultsmentioning

confidence: 99%

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Wang

2002

J. Phys. Chem. A

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Theoretically, silane and its derivatives (SiH4 - n X n , n = 0−3, X = F and Cl) are found to form hydrogen-bridged complex with borane (BH3) at gas phase. High level ab initio calculations at the MP2/aug-cc-pVTZ level show that the interaction energies (D e) between SiH4 - n X n and BH3 are −6.43 ∼ −12.06 kcal/mol corrected by zero-point energy and the basis set superposition error, whereas without the corrections, the D e values are −14.73 ∼ −21.65 kcal/mol. The SiH4 - n X n −BH3 complexes can be regarded as analogues of B2H6 with one monomer BH3 replaced by SiH4 - n X n although only one bridged bond Si−H−B is definitely located via topological analyses of the electron density. Upon bonding, boron becomes four coordinated by receiving a hydrogen atom from SiH4 - n X n . In contrast to the compact hydrogen-bridged complexes, the electron donor−acceptor conformers with a bridged halogen atom are only loosely bound (D e < 2 kcal/mol). The results indicate that BH3 is a better hydrogen attractor in these interactions. The predicted SiH4 - n X n −BH3 complexation and hydrogen transfer from SiH4 - n Xn to BH3 may help to understand the initial stage reactions in producing boron doped silicon films by chemical vapor deposition.

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Section: Resultsmentioning

confidence: 99%

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Wang

2002

J. Phys. Chem. A

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“…Because of the importance of diborane, numerous physical studies have been carried out to establish its structure, stability, and properties. For example, the binding energy of diborane (eq 1) has been measured on many occasions, giving measured values between 36 and 59 kcal/mol. − Ab initio studies of the binding energy of diborane have also been performed at various levels of theory and predict a binding energy between 38.8 and 47.2 kcal/mol, − within the range of the experimental values.…”

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confidence: 89%

The Binding Energy and Bonding in Dialane

et al. 2005

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The binding energy of dialane, Al2H6, has been measured using mass spectrometric techniques to be 33 +/- 5 kcal/mol. This represents the first measurement of the thermochemical properties of dialane, which has only recently been observed in low-temperature matricies. High-level quantum mechanical calculations give a binding energy in agreement with the measured value. Experimental and quantum mechanical calculations show that dialane is chemically similar to diborane, B2H6, even though the bonding for these two systems shows significant differences.

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“…Die Dissoziationsenthalpie der C-C-Bindung von Ethan bei 298 K betragt AH:is = 89.8 +_ 0.5 kcal mol-'r81. Die Dissoziationsenthalpie von H,N -+ BH, kann aus den Dissoziationsenthalpien methylsubstituierter Amin-Borane abgeschatzt werden (Tabelle 1): AH&(H,N + BH,) = [19] und der Dissoziationsenthalpie von Diboran [20] berechnet.…”

Section: Einfuhrungunclassified

Kovalente und dative Bindungen zu Hauptgruppenmetallen, eine nützliche Unterscheidung

Haaland

1989

Angewandte Chemie

209

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Lehrbiicher der Anorganischen Chemie beschreiben die Bildung von Addukten als Koordination eines Elektronendonors an einen Elektronenacceptor, wobei als Beispiele oft die AminBorane X,N -+ BY , herangezogen werden. In den Lewis(E1ektronenstrich)-Formeln werden sowohl die dative Bindung (z. B. in H,N -+ BH,) als auch die kovalente Bindung (z. B. in H,C -CH,) durch ein gemeinsames Elektronenpaar wiedergegeben. In den einfachen Molekiilorbital-und Valence-Bond-Modellen wird in beiden Fallen die Wellenfunktion dieses Elektronenpaars auf die gleiche Weise aus geeigneten sp3-hybridisierten Atomorbitalen der beteiligten Atome konstruiert. Der Unterschied zwischen kovalenter und dativer Bindung tritt erst in Erscheinung, wenn die Orbitalkoeffizienten genau analysiert werden. Dies mag der Grund sein, weshalb so viele Strukturchemiker nur sehr widerwillig zwischen diesen beiden Bindungstypen unterscheiden wollen. Ziel dieses Aufsatzes ist es, dem Leser in Erinnerung zu rufen, dalj sich die physikochemischen Eigenschaften kovalenter und dativer Bindungen deutlich unterscheiden konnen -und sich oft auch tatsachlich unterscheiden-, und zu zeigen, dalj diese Betrachtungsweise eine gute Basis fur das Verstandnis der Strukturen einer Fiille von Hauptgruppenmetallverbindungen ist. EinfuhrungIn seinem Buch The Nature of the Chemical Bond, dem wahrscheinlich einflul3reichsten Buch dieses Jahrhunderts iiber Strukturchemie, teilt Linus Pauling chemische Bindungen in elektrostatische, kovalente und metallische ein. Im Abschnitt iiber kovalente Bindungen im einfiihrenden Kapitel beschreibt er die Bindungssituation in Trimethylamin-Noxid gemarj 1 und erklart ['I, die N-0-Bindung ,,may be considered a sort of double bond consisting of one single covalent bond and one ionic bond of unit strength. A bond of this type has spmetimes been called a semipolar double bond. The name coordinate link has also been used, together with a special symbol -+ to indicate the transfer of electric charge from one atom to the other". ,,We shall not find it convenient to make use of these names or these symbols".Andere

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Kinetics of the Decomposition of BH₃PF₃ and Related Compounds. A Revised Estimate of the Dissociation Energy of Diborane¹

Cited by 46 publications

References 0 publications

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

The Binding Energy and Bonding in Dialane

Kovalente und dative Bindungen zu Hauptgruppenmetallen, eine nützliche Unterscheidung

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Kinetics of the Decomposition of BH3PF3 and Related Compounds. A Revised Estimate of the Dissociation Energy of Diborane1

Cited by 46 publications

References 0 publications

Ab Initio and Topological Study of Interactions between SiH4-nXn(n= 0−3, X = F and Cl) and BH3

Ab Initio and Topological Study of Interactions between SiH4-nXn(n= 0−3, X = F and Cl) and BH3

The Binding Energy and Bonding in Dialane

Kovalente und dative Bindungen zu Hauptgruppenmetallen, eine nützliche Unterscheidung

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Kinetics of the Decomposition of BH₃PF₃ and Related Compounds. A Revised Estimate of the Dissociation Energy of Diborane¹

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃