Please use this identifier to cite or link to this item: https://doi.org/10.1021/ja011802c
Title: Atomic properties of N2O4 based on its experimental charge density
Authors: Messerschmidt, M.
Wagner, A.
Wong, M.W. 
Luger, P.
Issue Date: 6-Feb-2002
Source: Messerschmidt, M., Wagner, A., Wong, M.W., Luger, P. (2002-02-06). Atomic properties of N2O4 based on its experimental charge density. Journal of the American Chemical Society 124 (5) : 732-733. ScholarBank@NUS Repository. https://doi.org/10.1021/ja011802c
Abstract: Nitrogen dioxide, being known to exist as a dimer N2O4 in the crystal with a very long N-N bond length of 1.76 Å, was crystallized at low-temperature conditions on a diffractometer. High-resolution X-ray data (sin(θ/λ) = 1.249 Å-1) were recorded with a CCD area detector to allow the generation of an experimental charge density distribution. By making use of Bader's AIM theory, zero-flux surfaces were calculated, and we examined atomic volumes and atomic charges obtained from this experiment and various theoretical calculations. Four commonly used methods of computing atomic charges (Mulliken, AIM, NPA, and CHELP) were considered. The AIM charges are rather independent from the used basis set. Interestingly, the evaluated atomic volumes are very similar between experiment and theory, although in theory isolated molecules are considered. For the long N-N bond a bond order n of approximately 0.5 was derived from a comparison with appropriate model compounds. Copyright © 2002 American Chemical Society.
Source Title: Journal of the American Chemical Society
URI: http://scholarbank.nus.edu.sg/handle/10635/93152
ISSN: 00027863
DOI: 10.1021/ja011802c
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