From molecules to material via a polynitrogen precursor

摘要

Starting from aromatic polynitrogen systems like N4~(2-) and N6~(4-), several potential molecular materials have been generated, with suitable linkers. Necessary optimization and frequency analysis have been performed at the B3LYP/ 6-31+ G(d) and B3LYP/6-31G(d) levels of theory. Conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift values lend additional insights into their stability, reactivity and aromaticity. They may be considered to be suitable candidates for hydrogen storage material.