| Autor: |
Deakyne, Carol A., Meot-Ner (Mautner), Michael, Buckley, Thomas J., Metz, Ricardo |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 2/15/1987, Vol. 86 Issue 4, p2334, 9p |
| Abstrakt: |
The proton affinity of cyanoacetylene HCCCN was determined by pulsed high pressure mass spectrometric equilibrium measurements as 180.1±1 kcal/mol. Ion cyclotron resonance (ICR) bracketing experiments yielded the proton affinity of diacetylene HCCCCH as 180±1 kcal/mol and of cyanogen NCCN as 161±2 kcal/mol. Ab initio calculations at the 6-31+G** level are used to evaluate the heats of formation of HCCCCH as 105 and of HCCCN as 87 kcal/mol. The ab initio results show also that protonation of diacetylene on a terminal carbon converts a destabilizing antibonding interaction between the triple bonds in the neutral molecule into an attractive interaction, leading to a significant shortening of the C2–C3 bond. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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