Crystal structure, spectroscopic studies and quantum mechanical calculations of 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene.

The title compound, 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene, C12H9O2N2I1S1, was synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction technique. The molecular structure was optimized at the B3LYP, B3PW91 and PBEPBE levels of the density functional method (DFT) with the 6-311G+(d,p) basis set. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent.

3-Chloro-4-(4-chloro-phen-oxy)-N-[(Z)-(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

In the title compound, C(17)H(10)Cl(2)N(2)O(3)S, the thio-phene ring and the central benzene ring are almost coplanar [dihedral angle = 8.44 (3)°], while the dihedral angle between the two benzene rings rings is 77.49 (9)°.

3-Meth-oxy-2-[(E)-(4-meth-oxy-phen-yl)imino-meth-yl]phenol.

The title compound, C(15)H(15)NO(3), adopts the enol-imine tautomeric form. The two rings are twisted with respect to each other, making a dihedral angle of 44.08 (5)°.

(E)-2-[(4-Iodo-phen-yl)imino-meth-yl]-6-methyl-phenol.

The title compound, C(14)H(12)INO, adopts the phenol-imine tautomeric form. The dihedral angle between the aromatic rings is 20.6 (3)°.

(E)-4-Methyl-2-{[tris(hydroxymethyl)methyl]iminiomethyl}phenolate.

In the zwitterionic title compound, C(12)H(17)NO(4), an intra-molecular N-H⋯O hydrogen bond generates a six-membered ring, producing an S(6) ring. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O and O-H⋯O inter-actions.