Atoms-in-molecules study of intra- and intermolecular bonding in the pentaerythritol tetranitrate crystal

Elizabeth A Zhurova; Adam I Stash; Vladimir G Tsirelson; Vladimir V Zhurov; Ekaterina V Bartashevich; Vladimir A Potemkin; A Alan Pinkerton

doi:10.1021/ja0658620

Atoms-in-molecules study of intra- and intermolecular bonding in the pentaerythritol tetranitrate crystal

J Am Chem Soc. 2006 Nov 15;128(45):14728-34. doi: 10.1021/ja0658620.

Authors

Elizabeth A Zhurova¹, Adam I Stash, Vladimir G Tsirelson, Vladimir V Zhurov, Ekaterina V Bartashevich, Vladimir A Potemkin, A Alan Pinkerton

Affiliation

¹ Department of Chemistry, University of Toledo, Toledo, Ohio 43606, Karpov Institute of Physical Chemistry, Moscow, Russia.

PMID: 17090061
DOI: 10.1021/ja0658620

Abstract

Chemical bonding in the pentaerythritol tetranitrate crystal based on the experimental electron density obtained from X-ray diffraction data at 100 K and theoretical calculations at the experimental molecular geometry have been analyzed in terms of the Quantum Theory of Atoms in Molecules. Features of the intra- and intermolecular bond critical points and the oxygen atom lone-pair locations are discussed. Numerous intermolecular bonding interactions, including O...H and O...O, have been found and characterized. Atomic charges and atomic energies were integrated and compared with those for similar compounds. The N-O topological bond orders have been calculated for the first time, and the PETN atomic valences have been estimated.