Crystal structure and geometry-optimization study of 4-methyl-3′, 5′-dinitro-4′-methyl benzylidene aniline

…, T Zhang, J Zhang, F Ren, Y Liu, R Wu, J Guo

Index: Yu, Wei; Yang, Li; Zhang, Tong-lai; Zhang, Jian-guo; Ren, Fu-jian; Liu, Yan-hong; Wu, Rui-feng; Guo, Jin-yu Journal of Molecular Structure, 2006 , vol. 794, # 1-3 p. 255 - 260

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Citation Number: 7

Abstract

Schiff base 4-methyl-3′, 5′-dinitro-4′-methyl benzylidene aniline was synthesized by the condensation of 4-amino-2, 6-dinitrotoluene with 4-methylbenzaldehyde. The crystal of the title compound was obtained and it was characterized by X-ray single crystal diffraction analysis, EA, FTIR and 1H NMR. The geometry and normal vibrations have been obtained from the density functional theory (DFT) method with the B3LYP method employing the 6- ...