Abstract
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)/6-31G *//HF/6-31G *. 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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