Calculations on phenol and a large number of phenols substituted with methyl, methoxyl,
and amino groups have yielded reliable gas-phase O− H bond dissociation energies, BDE …

A procedure based on density functional theory is used for the calculation of the gas-phase
bond dissociation enthalpy (BDE) and ionization potential for molecules belonging to the …

New experimental results on the determination of the bond dissociation enthalpy (BDE)
value of 3, 5‐di‐tert‐butylcatechol, a model compound for flavonoid antioxidants, by the EPR …

1, 8-Naphthalenediol, 5, and its 4-methoxy derivative, 6, were found to be potent H-atom
transfer (HAT) compounds on the basis of their rate constants for H-atom transfer to the 2, 2 …

O− H bond dissociation energies (BDEs) of phenol, p-aminophenol, and p-nitrophenol have
been computed using ab initio and density functional theory (DFT) methods. The MP2 and …

The substituent effects on O− H and O− CH3 bond dissociation energies for a series of 18
para-substituted phenols (p-XC6H4OH) and 11 para-substituted anisoles have been studied …

The gas-phase O− H bond dissociation enthalpy, BDE, in phenol provides an essential
benchmark for calibrating the O− H BDEs of other phenols, data which aids our …

The bond dissociation enthalpies (BDE) of several phenols containing electron-withdrawing
substituents in the para position have been determined by means of the EPR radical …

We report here on calculations at the hybrid DFT/HF (B3-LYP/6-31G (d, p)) level of the O–H
bond dissociation enthalpy (O–H BDE) of phenylpropenoic acids (caffeic, ferulic, p-coumaric …

Density functional theory (DFT) on B3LYP/6‐31G (d, p) level was employed to investigate
the substituent effects on O H bond dissociation enthalpies (BDEs) and ionization …