Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: A theoretical study

Proton affinities (PAs) and basicities (GBs) of substituted benzamides in gas phase and in solution have been calculated at the DFT/B3LYP level with a 6-311++G(2df,2p)//6-311+G(d,p) basis set. Results reveal that benzamides behave as oxygen base. Gas phase PAs and GBs show a good agreement with the available experimental data with an excellent linear relationships with R ∼ 0.98.