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A theoretical study of isomeric C6H4Br− ions

✍ Scribed by Nelson H. Morgon; Rogério Custodio; JoséM. Riveros

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
586 KB
Volume
235
Category
Article
ISSN
0009-2614

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## Abstract The reaction C~2~H~5~ + HBr → C~2~H~6~ + Br has been theoretically studied over the temperature range from 200 to 1400 K. The electronic structure information is calculated at the BHLYP/6‐311+G(d,p) and QCISD/6‐31+G(d) levels. With the aid of intrinsic reaction coordinate theory, the mi