Kanagasabai Somarathinam, S. Velautham, R. Perumal
Jun 1, 2019
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Chemical Data Collections
Abstract
Abstract Two different organic compounds (I: 2′,4′-dihydro-10H-spiro [anthracene-9,3′-benzo[b] [1,4]thiazin]-10-amine; and II: 1,3,5 – triindolyl benzene) were synthesized and structure determined by single crystal XRD. The molecular formulae of the synthesized compounds are C21H18N2S1 (I) and C30H21N3 (II), respectively. Crystals of I and II exhibited monoclinic and hexagonal crystal systems, respectively. The molecule II is fixed with enantiomorphic space group (one part is equal to another two parts). The two synthesized molecules were further optimized by density functional theory (DFT/B3LYP) with the basis set 6-311G**. The optimized parameters were compared with the experimental results. Atomic charges and molecular orbital analysis have been calculated. The electrostatic potential map was plotted to understand the energy distribution and chemical reactivity region of the molecule. The comparisons of both experimental and theoretical values are showing small differences and the overall conformations are almost the same.