ABSTRACT
The title compound, C12H9N3O4S, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the ortho-rhom-bic space group P212121. In the mol-ecule, the aromatic benzene and thio-phene rings are twisted with respect to each other, making a dihedral angle of 23.16â (7)°. In the crystal, mol-ecules are linked by inter-molecular C-Hâ¯O hydrogen bonds into chains extending along the c-axis direction. Weak π-π stacking inter-actions along the a-axis direction provide additional stabilization of the crystal structure. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the crystal packing is dominated by Oâ¯H (39%) and Hâ¯H (21.3%) contacts. The crystal studied was refined as a two-component inversion twin.
ABSTRACT
The title Schiff base, C23H27ClN2O adopts the phenol-imine tautomeric form, with an intra-molecular O-Hâ¯N hydrogen bond, which generates an S(6) ring motif. Three C atoms of the heterocyclic moiety of the hexa-hydro-pyrido-quinoline unit, as well as the two methyl groups bonded to one of these C atoms, are disordered over two set of sites, with anoccupancy ratio of 0.740â (4):0.260â (4).
ABSTRACT
The novel compound 4-(1-formylnaphthalen-2-yloxy)phthalonitrile, C(19)H(10)N(2)O(2,) has been synthesized and characterized by IR, UV-vis, NMR and X-ray single-crystal determination. The title compound, is built up from two planar groups (naphthalen and phthalonitrile), with a dihedral angle of 64.10(4)° between them. The crystal structure is stabilized by weak C-H···O hydrogen-bond and π-π interactions. The structural and spectroscopic data of the compound in the ground state have been calculated using density functional theory (DFT) and Hartree-Fock (HF) with the 6-31G(d,p) basis set. The vibrational study was interpreted in terms of potential energy distribution (PED). The observed wave number in FT-IR spectra was analyzed and assigned to different normal modes of the molecule. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound were predicted and good agreement with the TD-DFT method and the experimental determination was found. Isotropic chemical shifts ((13)C and (1)H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. The HOMO and LUMO analyses were used to elucidate information regarding charge transfer within the molecule.