Calculation of bond strengths from stretching frequencies

The correlation between the CO stretching frequencies of conjugated aldehydes and ketones and stabilization energies ( E s(R )) of radicals RCH 2 and RCH , correspondingly, was established and the equation relating ν(CO) values and the C–H bond strengths, D(C–H), in parent hydrocarbons were derive...

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Bibliographic Details
Published in:Journal of molecular structure 2003-06, Vol.651, p.739-746
Main Author: Finkelshtein, E.I.
Format: Article
Language:English
Subjects:
Bond strengths
Polyatomic molecules
Stretching frequencies
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Summary:The correlation between the CO stretching frequencies of conjugated aldehydes and ketones and stabilization energies ( E s(R )) of radicals RCH 2 and RCH , correspondingly, was established and the equation relating ν(CO) values and the C–H bond strengths, D(C–H), in parent hydrocarbons were derived. Using the gas phase thermochemistry data the CO bond dissociation energies, D(CO), for several aldehydes and ketones were estimated for the first time. The correlation between ν(CO) and D(CO) was established for conjugated aldehydes and used to calculate the unknown CO bond strength values from the ν(CO) data. The linear relation between D(CO) of aldehydes and D(RCH 2–H) in parent hydrocarbons was established. The proposed equations allow to calculate C–H and CO bond strengths from CO stretching frequencies with a satisfactory accuracy.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(02)00682-8