The Se-H bond of benzeneselenols (ArSe-H): Relationship between bond dissociation enthalpy and spin density of radicals

► BDE(Se-H)s of C6H5SeH and its para and meta-substituted derivatives are calculated. ► A relationship between the BDE(Se-H)s and Mulliken atomic spin densities of YC6H4Se radical is found. ► Good correlations are also observed between the BDE(Se-H)s and the Hammett's parameters. ► The proton affinity of C6H5SeH is evaluated to be in the range of 814-818 kJ/mol. ► Ionization energies (IE) of the substituted benzeneselenols are also evaluated.