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Theoretical study of stationary structures of acetamidine unimolecular decomposition

✍ Scribed by Juan Andrés; Jirí Krechl; Estanislao Silla

Book ID
103026828
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
328 KB
Volume
169
Category
Article
ISSN
0009-2614

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✦ Synopsis

The unimolecular decomposition of acetamidine to ammonia and acetoninile was examined by ab initio methods. Stationary points, i.e. the reactant, product and transition structures, have been characterized. The process has an asynchronous mechanism, the transition state being described as a four-membered ring. To establish the relevance of different basis sets, calculations with eight standard Gaussian basis sets, STOJG, 3-2lG, 4-21G, 4-31G, 6-3lG, 6-31 IG, 6-31G*, and 6-31G**, were carried out.

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