A theoretical study of the chemical reaction between ethylene and N2H2

✍ Scribed by P.N. Skancke

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 575 KB
• Volume: 47
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80013-4

✦ Synopsis

The interaction between the molecules ethylene and cis-NzH2 has been studied using a double-zeta gaussian basis in a series of ab initio SCF calculations. The results obtained indicate that the synchronous hydrogen transfer reaction is a onestep reaction having an activation energy of around 60 kcal/mol. Our results do not Iend support to the hypothesis that the rate of the overall reaction between CZHA and NaH2 is controlled by the rate of isomerization of trans-diiide to tie c13 form.