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J Chem Phys. 2009 Oct 14;131(14):144505. doi: 10.1063/1.3243855.

Dynamical disorder in 2-methyl-4-nitroaniline and its deuterated analogue crystals studied by Fourier transform infrared and nuclear magnetic resonance.

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  • 1Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Poland.

Abstract

The Fourier transform infrared spectra of the thin layers of 2-methyl-4-nitroaniline (MNA) and its deuterated analog were recorded in the 500-4000 cm(-1) region in the 10-300 K temperature range. Activation energies of the -CH(3), -NH(2), and -NO(2) groups reorientations were estimated. The (1)H-NMR spin-lattice relaxation time, T(1), and the second moment of (1)H-NMR resonance line, M(2), measured in the 80-298 K temperature range, were used to determine the parameters of the -CH(3) group motion. The experimental potential barriers for the amine, nitro, and methyl group reorientations are considered in the context of strengths of the N-H([ellipsis (horizontal)])O, C-H([ellipsis (horizontal)])O intermolecular hydrogen bonds, and other short contacts, recognized recently [U. Okwieka et al., J. Raman Spectrosc. 39, 849 (2008)], and they agree with the barriers calculated by quantum chemical methods. The dynamical disorder found in the MNA crystal in the large temperature range seems to be important from the point of view of its nonlinear optical and other properties.

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