Structure and conformation of N-(2-methyl-5-chlorophenyl)salicylaldimine

Add time:07/23/2019    Source:sciencedirect.com

N-(2-methyl-5-chlorophenyl)salicylaldimine (C14H12ClNO) has been studied by X-ray analysis and AM1 molecular orbital methods. It crystallises in the orthorhombic space group P212121 with a = 7.474(1) Å, b = 12.155(1) Å, c = 13.378(1) Å, V = 1215.3(2) Å3, Z = 4, Dc = 1.343 g cm−3 and μ(Mo Kα) = 0.296 mm−1. The structure was solved by direct methods and refined to R = 0.0374 for 1689 reflections [I > 2σ(I)]. The title compound is photochromic and the molecule is not planar. There is a strong intramolecular hydrogen bond of distance 2.604(3) Å 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(C9C8N1C7) and θ3(N1C7C6C5), varied every 10°. The optimised geometry of the crystal structure corresponding to a non-planar conformation is the most stable conformation in all calculations.

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