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A High-Level Calculation of the Proton Affinity of Diborane

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Abstract: The experimental proton affinity of diborane (B2H6) is based on an unstable species, B2H,+, 4 which has been observed only at low temperatures. The present work calculates the proton 5 affinity of diborane using the Gaussian-3 method and other high-level compound ab initio 6 methods as a check of the experimental value. The present value of the proton affinity of
7 diborane is thus reported at 147.7 kcal/mol, compared with the experimental value of 147 + or - 4 kcal/mol. However, the experimental value was found to be based on two values, each of which 9 are presently held in error by 12 kca1/mol, but in opposite directions.
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Citation:Betowski, L. D., and M. Enlow. A High-Level Calculation of the Proton Affinity of Diborane. JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 638(1-3):189-195, (2003).
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Contact: Chris Siebert - (702) 798-2234 or siebert.christopher@epa.gov
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Division: Environmental Sciences Division
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Branch: Environmental Chemistry Branch
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Product Type: Journal
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Published: 10/09/2003
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Related Entries:
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Bullet Item Environmental Chemistry
spacer Relationship Reason:   A Project of the Product
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Last Updated on Monday, October 22, 2007
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