On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

Abstract

The periodic trends in conceptual density functional and information theory-based reactivity descriptors are reported for the atoms H to Ba (Z = 1 to 56). Ionization potential, electron affinity, electronegativity, and hardness show periodic behavior following the Aufbau principle and popular electronic structure principles. They are in agreement with those reported in standard chemistry textbooks. The trend in the electrophilicity index, however, shows an interesting behavior, where it contradicts earlier reports. Our calculation reveals that the noble gas elements correspond to minimum ω values in each period which obey the minimum electrophilicity principle as well as reflect their low reactivity. Periodic trends in electroaccepting and electrodonating powers, along with that of net electrophilicity, are as expected. The behavior of information theory-based Shannon and GBP entropies, along with the Shannon entropy of shape function are also explored across the periodic table.