Enthalpy of Formation and O–H Bond Dissociation Enthalpy of Phenol: Inconsistency between Theory and Experiment

2016 ◽  
Vol 120 (15) ◽  
pp. 2471-2479 ◽  
Author(s):  
Olga V. Dorofeeva ◽  
Oxana N. Ryzhova
Keyword(s):  
Enthalpy Of Formation ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy ◽  
Theory And Experiment

Enthalpy of Formation of Anisole: Implications for the Controversy on the O–H Bond Dissociation Enthalpy in Phenol

2014 ◽  
Vol 118 (46) ◽  
pp. 11026-11032 ◽  
Author(s):  
Ricardo G. Simões ◽  
Filipe Agapito ◽  
Hermínio P. Diogo ◽  
Manuel E. Minas da Piedade
Keyword(s):  
Enthalpy Of Formation ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Sublimation study of triphenyl boron and the bond-dissociation enthalpy of BC6H5

1984 ◽  
Vol 16 (8) ◽  
pp. 703-709 ◽  
Author(s):  
Steven W. Govorchin ◽  
Adli S. Kana'an ◽  
Joseph M. Kanamueller
Keyword(s):  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Thermochemical parameters for organic radicals and radical ions. Part 3. The relationship between bond dissociation enthalpy and radical stability in alkyl systems

1984 ◽  
Vol 62 (9) ◽  
pp. 1850-1859 ◽  
Author(s):  
A. Martin de P. Nicholas ◽  
Donald R. Arnold
Keyword(s):  
Closed Shell ◽  
Bond Dissociation Enthalpy ◽  
Methyl Radical ◽  
Bond Dissociation ◽  
Secondary Bonds ◽  
Dissociation Enthalpy ◽  
Relative Stabilization ◽  
Stabilization Energies ◽  
Thermochemical Parameters ◽  
The Relationship

The relationship between radical stability and bond dissociation enthalpy (BDH) is reexamined. It is shown that relative stabilization energies of radicals are not equal to relative BDH values. Net stabilization energies of radicals, SE0[R•, RX] are defined relative to the R components of closed shell species RX (R(RX)). These components are chosen such that they contain the same (or, approximately the same) net charge as that of the radical (R•). The following results, relative to R = C2H5, were obtained: R•, SE0[R•, RX](kJ mol−1) for X = R (i.e., the dimer RR), CH3, and H; CH3•, 23, 32, 37; n-C3H7•, −2, −2, −3; i-C3H7•, −9, −14, −19; t-C4H9•, −25, −32, −38. These results show that the methyl radical is more destabilized and the n-propyl-, i-propyl-, and tert-butyl radicals are more stabilized than is predicted from the corresponding relative BDH (R—X) values. The intrinsic C—H bond strengths of chosen alkanes are considered. Relative to the C—H bond in ethane, the bond in methane is found to be weaker by 8.12 kJ mol−1 and the primary and secondary bonds in propane and the tertiary bond in methyl propane are stronger by 2.56, 7.98, and 17.12 kJ mol−1 respectively.

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