✦ LIBER ✦

Theoretical study on unimolecular reactions of formyl cyanide

✍ Scribed by Wei-hai Fang; Ruo-zhuang Liu; Xiao-zeng You

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 395 KB
Volume: 226
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00764-0

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✦ Synopsis

The possible unimolecular reactions of formyl cyanide (CHOCN ) in its ground state have been investigated with ab initio method, at the level of MP4 (SDTQ ) /6-3 lG*//HF/6-3 1 G*. Our theoretical analysis indicated that in the case of unimolecular reaction pathways, CHOCN is rather stable at room temperature. However, at higher temperature this compound can decompose into HCN and CO. All of these are in agreement with the experimental identifications.

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