Piela, Katarzyna published the artcileMolecular motions contributions to optical nonlinearity of N-benzyl-2-methyl-4-nitroaniline studied by temperature-dependent FT-IR, 1H NMR spectroscopy and DFT calculations, Computed Properties of 201157-13-3, the publication is Journal of Molecular Structure (2013), 91-97, database is CAplus.
The fourier transform IR (FT-IR) spectra of polycrystalline orthorhombic N-benzyl-2-methyl-4-nitroaniline (BNA) were recorded in the 380-4000 cm-1 region within the 11-297 K temperature range while the 1H NMR spin-lattice relaxation time and the second moment of 1H NMR resonance line were measured in the 145-373 K and 80-400 K temperature range, resp. Above 80 K the Me group rotation is found to be dominant among other motions and leading to a significant reduction of the proton second moment which agrees with proposed models for the rigid structure and for the internal rotations in the BNA crystal such as Me group C3 rotation, Ph ring rotation and trans-gauche motion of methylene group. Activation energies for the nitro and Me group rotations were exptl. estimated by FT-IR and 1H NMR, appropriately. For comparison the potential barriers for these two group motions in BNA mol. were calculated by DFT quantum chem. methods. The role of mol. motions in the BNA crystal in the large temperature range is discussed from the point of view of its nonlinear optical properties.
Journal of Molecular Structure published new progress about 201157-13-3. 201157-13-3 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Amine,Benzene, name is N-Benzyl-2-methyl-4-nitroaniline, and the molecular formula is C14H14N2O2, Computed Properties of 201157-13-3.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia