Journal of Molecular Structure p. 229 - 234 (1999)
Update date:2022-08-11
Topics:
Elmali
Kabak
Elerman
3-methoxyphenyl-salicylaldimine (C14H13NO2) was studied by X-ray analysis and AM1 molecular orbital methods. It crystallises in the monoclinic space group P21/c with a = 20.486(4) A, b = 4.7935(8) A A, c = 12.310(5) A, β = 107.43(2)°, V = 1153.3(6) A3, Z = 4, D0 = 1.309 g cm-3, Z = 4, and μ(MoK(α)) = 0.088 mm-1. The structure was solved by direct methods and refined to R = 0.033 for 1635 reflections [I < 2((I)]. The title molecule was nearly planar. There was a strong intramolecular hydrogen bond of distance 2.598(2) A between the hydroxyl oxygen atom and imine nitrogen atom, the hydrogen atom essentially being bonded to the oxygen atom. Minimum energy conformations from AM1 were calculated as a function of the three torsion angles θ1(C8-N1-C7-C6), θ2(N1-C7-C6-C5), and θ3(C9-C8-N1-C7) varied every 10°. The theoretical calculations were carried out to compare with experimental results of the molecular conformations. The optimized geometry of the crystal structure corresponding to a non-planar conformation is the most stable conformation in all theoretical calculations.
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