NDLI: The molecular dipole moment of the non-linear optical 3-methyl 4-nitropyridine <i>N</i>-oxide molecule: X-ray diffraction and semi-empirical studies

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Journal of Materials Chemistry Vol - 6 Issue - 6

Journal of Materials Chemistry Vol - 6 Issue - 5

Journal of Materials Chemistry Vol - 6 Issue - 4

Journal of Materials Chemistry Vol - 6 Issue - 3

Journal of Materials Chemistry Vol - 6 Issue - 2

Journal of Materials Chemistry Vol -5

Journal of Materials Chemistry Vol -4

Journal of Materials Chemistry Vol -3

The molecular dipole moment of the non-linear optical 3-methyl 4-nitropyridine N-oxide molecule: X-ray diffraction and semi-empirical studies

Content Provider	Royal Society of Chemistry (RSC)
Author	Baert, François Hamzaoui, Fodil Zyss, Joseph
Copyright Year	1996
Abstract	The 3-methyl 4-nitropyridine N-oxide molecule (POM) is characterised by its weak dipole moment. The low polarity of this molecule results mainly from the electronic competition of the two electron-accepting groups, N-oxide and nitro. An accurate electron density distribution and the electrostatic potential around the molecule have been calculated from a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo-Kα radiation to sin(θ)/λ= 1.24 Å–1. Crystal data: C6H6O3N2, orthorhombic, space group P212121, a= 20.890, b= 6.094, c= 5.123 Å, µ= 0.2 mm–1, λ= 0.71 Å. The integrated intensities of 8000 reflections were measured and reduced to 2296 independent reflections with I 3σ(I). The experimental dipole moment is in a reasonable agreement with the semi-empirical calculations of the isolated molecule. The calculated net charges, the dipole moment and the electrostatic potential around the molecule deduced from this study reveal the nature of the intramolecular charge transfer due to the electron-accepting nitro and N-oxide groups.
Starting Page	1123
Ending Page	1130
Page Count	8
File Format	PDF
ISSN	09599428
Volume Number	6
Issue Number	7
Journal	Journal of Materials Chemistry
DOI	10.1039/JM9960601123
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Amine oxide Dipole Electrostatics X-ray crystallography Orthorhombic crystal system Space group
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry

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