Computational Assessment of Polar Ground-State Effects on the Bond Dissociation Energies of Benzylic and Related Bonds

1996 ◽  
Vol 61 (23) ◽  
pp. 8312-8314 ◽  
Author(s):  
Werner M. Nau
Keyword(s):  
Ground State ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

Arrhenius parameters for the reactions of O(3P) atoms with several aldehydes and the trend in aldehydic C—H bond dissociation energies

1977 ◽  
Vol 55 (18) ◽  
pp. 3321-3327 ◽  
Author(s):  
D. L. Singleton ◽  
R. S. Irwin ◽  
R. J. Cvetanović
Keyword(s):  
Nitric Oxide ◽  
Nitrous Oxide ◽  
Ground State ◽  
Hydrogen Abstraction ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Shift Technique ◽  
Decomposition Of Nitrous Oxide ◽  
Oxygen Atoms

The phase-shift technique has been used to determine the temperature dependence of the reaction of ground state oxygen atoms with several aldehydes. Oxygen atoms were generated by modulated photosensitized decomposition of nitrous oxide and were monitored by the chemiluminescence from their reaction with nitric oxide. The Arrhenius expressions determined over the temperature interval 298–472 K are: k1 (acetaldehyde) = (7.21 ± 1.49) × 109 exp (−1960 ± 153/RT); k1(propionaldehyde) = (7.78 ± 0.75) × 109 exp (−1727 ± 66/RT); k1(butyralde-hyde) = (9.99 ± 0.56) × 109 exp (−1702 ± 40/RT); k1(isobutyraldehyde) = (7.92 ± 1.02) × 109 exp (−1445 ± 91/RT), where the units are ℓ mol−1 s−1 and cal mol−1. The indicated uncertainties are one standard deviation. After small corrections were made for the potential abstraction of alkyl hydrogens, the activation energies of aldehydic hydrogen abstraction were used to estimate the aldehydic C—H bond dissociation energies, D(RCO—H). The trend of slightly decreasing values of D(RCO—H) thus obtained for the sequence H2CO, CH3CHO, C2H5CHO, n-C3H7CHO, i-C3H7CHO was also indicated by the aldehydic C—H stretching frequencies.

scholarly journals Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling

2017 ◽  
Vol 417 ◽  
pp. 69-75 ◽  
Author(s):  
David Gatineau ◽  
Antony Memboeuf ◽  
Anne Milet ◽  
Richard B. Cole ◽  
Héloïse Dossmann ◽  
...  
Keyword(s):  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Thermometer Ions
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