From molecules to material via a polynitrogen precursor

Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur-721 302, West Bengal, India E-mail : pkc@chem. iitkgp.ernet. in Manuscript received 23 May 2011, accepted 30 May 2011 Starting from aromatic polynitrogen systems like N42- and N64-, several potential molecular materials have been generated, with suitable linkers. Necessary optimization and frequency analysis have been performed at the 83LYP/ 6-31 + G(d) and B3L YP/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.&nbsp