Crystal Structure and Vibrational Spectra of 3-Chloro-4-Phenyl-6-(Morpholine-4-yl)-Pyridazine by Hartree-Fock and Density Functional Methods

Abstract

The title compound, 3-chloro-4-phenyl-6-(morpholine-4-yl)-pyridazine (I), was prepared and characterized using elemental analysis and FT-IR and 1H NMR spectroscopy studies. The crystal and molecular structure of the title compound was determined from single-crystal X-ray diffraction data. It crystallizes in the orthorhombic space group P212121, Z = 8 with a = 7.5743 (3) A, b = 14.8922 (8) A, c = 23.3472 (9) A, V = 2633.5 (2) A3, and Dx = 1.391 Mg/m3. The title compound, C14H14ClN3O, crystallizes with two independent molecules A and B in the asymmetric unit, wherein the morpholine ring adopts a distorted chair conformation. The 1,6-dihydropyridazine ring creates dihedral angles of 47.0(3)° (in molecule A) and 47.9(2)° (in molecule B) with the phenyl ring, respectively. The crystal studied was an inversion twin with a 0.56(12):0.44(12) domain ratio. The molecular structure, vibrational frequencies, and intensities of the title compound were calculated using Hartree-Fock and density functional theory methods...