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On the thermal unimolecular decomposition of propynal

✍ Scribed by Ko Saito; Yumiko Mochizuki; Ichiro Yoshinobu; Akira Imamura

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 374 KB
Volume: 167
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87180-y

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✦ Synopsis

The thermal unimolecular decomposition of propynal was investigated behind reflected shock waves. The decomposition proceeded via the molecular path to produce acetylene and carbon monoxide. The Arrhenius expression for the high pressure rate constants is k, = 10'4.93 exp ( -7 1 kcal mol-'/RT) s-' in a temperature range 1300-l 600 K. From ab initio MO calculations along the intrinsic reaction coordinate (IRC), it was found that a specific energy transfer occurred from the IRC to a particular vibrational mode at the saddle point. This suggests that the actual rate constant is larger than the theoretical value evaluated from RRKM theory.

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