Journal of Chemistry

Journal of Chemistry / 2012 / Article

Open Access

Volume 9 |Article ID 826348 | 8 pages | https://doi.org/10.1155/2012/826348

Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate

Received17 Sep 2011
Accepted13 Nov 2011

Abstract

Reaction of phenylpiperazine and nitric acid yields the new organicinorganic hybrid material of phenylpiperazinium (C10H16N2)(NO3)2.H2O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffraction analysis was employed for the structural characterization. Computational methods were exploited for ground state structure determination and HOMO-LUMO calculations were determined. Detailed studies on ground state structure determinations as well as Electrostatic Potential Surface maps have been estimated by applying second-order Møller- Plesset (MP2) perturbation theory.

Copyright © 2012 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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