TITLE

Determination of the heats of formation of CCCN and HCCCN

AUTHOR(S)
Francisco, Joseph S.; Richardson, Steven L.
PUB. DATE
November 1994
SOURCE
Journal of Chemical Physics;11/1/1994, Vol. 101 Issue 9, p7707
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The electronic structure, vibrational spectra, and thermodynamic stability of CCCN and HCCCN have been determined using ab initio molecular orbital theory. The heat of formation for HCCCN was determined using Gaussian-2 theory (G2) and was found to be 91.5±2 kcal mol-1. There is good agreement between the G2 value and that determined using an isodesmic reaction (i.e., one in which both the number and types of bonds are conserved), which yields 90.7±2 kcal mol-1. The heat of formation for the CCCN radical is 178.2±2 kcal mol-1. These data are used to compute the bond dissociation energies in HCCCN, D0(C–C) and D0(C–H), which are important in assessing the chemistry in Titan’s atmosphere, as well as in other interstellar media.
ACCESSION #
7619835

 

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