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- W2063312418 abstract "The crystal structures of 2-amino-4-methyl-3-nitropyridine (I), 2-amino-4-methyl-3,5-dinitropyridine (II) and 2-amino-4-methyl-5-nitropyridine (III) have been determined. The compounds crystallize in the monoclinic P21/n, triclinic P-1 and monoclinic C2/c space groups, respectively. These structures are stabilized by a combination of N–H···N and N–H···O hydrogen bonds and exhibit layered arrangement with a dimeric N–H···N motif in which the molecular units are related by inversion centre. The molecular structures of the studied compounds have been determined using the DFT B3LYP/6-311G(2d,2p) approach and compared to those derived from X-ray studies. The IR and Raman wavenumbers have been calculated from the optimized geometry of monomers and dimers formed in the unit cell and compared to the experimental values obtained from the spectra." @default.
- W2063312418 created "2016-06-24" @default.
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- W2063312418 date "2012-10-01" @default.
- W2063312418 modified "2023-10-16" @default.
- W2063312418 title "Molecular and crystal structures, vibrational studies and quantum chemical calculations of 3 and 5-nitroderivatives of 2-amino-4-methylpyridine" @default.
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- W2063312418 doi "https://doi.org/10.1016/j.saa.2012.07.121" @default.
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