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Title: Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline
Contributor(s): Whitten, Andrew (author); Turner, P (author); Klooster, WT (author); Piltz, RO (author); Spackman, MA (author)
Publication Date: 2006
DOI: 10.1021/jp061830n
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Abstract: The molecular dipole moment of MNA in the crystal has been critically reexamined, to test the conclusion from an earlier experimental charge density analysis that it was substantially enhanced due to a combination of strong intermolecular interactions and crystal field effects. X-ray and neutron diffraction data have been carefully measured at 100 K and supplemented with 'ab initio' crystal Hartree−Fock calculations. Considerable care taken in the measurement and reduction of the experimental data excluded most systematic errors, and sources of error and their effects on the experimental electron density have been carefully investigated. The electron density derived from a fit to theoretical structure factors assisted in the determination of the scale and thermal motion model. The dipole moment enhancement for MNA in the crystal is much less than that reported previously and only on the order of 30−40% (~2.5 D). In addition to the dipole moment, experimental deformation electron density maps, bond critical point data, electric field gradients at hydrogen nuclei, and atomic and group charges all agree well with theoretical results and trends. Anisotropic modeling of the motion of hydrogen atoms, integral use of periodic 'ab initio' calculations, and improved data quality are all aspects of this study that represent a considerable advance over previous work.
Publication Type: Journal Article
Source of Publication: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(28), p. 8763-8776
Publisher: American Chemical Society
Place of Publication: United States
ISSN: 1520-5215
Field of Research (FOR): 020404 Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
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