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A new mechanism of H2BNH2 formation in the reaction of B2H6 with NH3

✍ Scribed by Shogo Sakai

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
405 KB
Volume
217
Category
Article
ISSN
0009-2614

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✦ Synopsis

The mechanisms of the reactions of diborane with ammonia have been investigated by ab initio molecular orbital methods.

The activation barrier of the formation of aminoborane, H,&NHr, from the adduct, H,B : NHs, of borane and ammonia is high (over 40 kcal/mol), because it is a reaction essentially forbidden by the Woodward-Hoffmann rule. A new cyclic transition state is found in the aminoborane formation mechanism. The barrier for this cyclic transition state is about 17 kcal/mol from the isolated diborane and ammonia at the MP4/6-31G(d, p)//MP2/6-31G(d, p) +ZPE level.

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