Heteroatom effects on energy gaps of triapentafulvalene derivatives C7H5X (X = N, P and As)

Zero-point energy gaps, ΔZPEs–t; thermal energy gaps, ΔEs–t; enthalpy gaps, ΔHs–t; Gibbs free energy gaps, ΔGs–t, between triapentafulvalene derivatives C7H5X, 1X to 10X (X= N, P, As) at B3LYB/6- 311++G** level of theory. ΔGs-t for As less than for P and N, respectively. The ΔGs-t between these 10 molecules of 1X to 10X were changed in the order: 1N > 3N > 2N > 6N > 4N > 9N > 10N > 7N > 8N> 5N ; 2P > 3P > 1P > 5P > 6P > 9P > 7P > 8P > 4P> 10P ; 3As > 2As > 1As > 5As > 10As > 6As> 9As > 7As > 8As> 4As, respectively.