Crystallographic and Conformational Analysis of [(<Emphasis Type="Italic">E</Emphasis>)-2-[(3-Chlorophenylimino)methy])-4-methoxyphenol] |
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Authors: | Arzu Özek Çi?dem Albayrak Mustafa Odaba?o?lu Orhan Büyükgüngör |
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Institution: | (1) Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey;(2) Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey |
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Abstract: | Abstract The crystal structure of C14H12ClNO2 was determined by X-ray analysis. It crystallizes in the triclinic space group Pc with a = 12.5346(10) ?, b = 4.5101(3) ?, c = 12.0534(11) ?, α = 90.00o, β = 113.669(6)o, γ = 90.00o, Z = 2, Dx = 1.393 mg/m3, μ (MoKα) = 0.298 mm−1. The title compound is photochromic and molecule is non-planar. It adopts a phenol–imine tautomeric form with a strong intramolecular
O–H···N hydrogen bond and a strong intermolecular C–H···O hydrogen bond. Minimum energy conformations AM1 were calculated
as a function of the three torsion angles θ1(C10–C9–N1–C8), θ2(C9–N1–C8–C1) and θ3(N1–C8–C1–C6), varied every 10°. As in the X-ray experiment results, molecule has an angle that makes it non-planar between
two aromatic rings in AM1 optimized geometry.
Graphical Abstract Molecular and crystal structure of (E)-2-(3-chlorophenylimino)methy])-4-methoxyphenol], C14H12ClNO2, have been determined by single crystal X-ray diffraction study, and conformational analysis of the title molecule with respect
to the selected torsion angle has been achieved by AM1 semi-empirical calculations.
![MediaObjects/10870_2008_9483_Figa_HTML.gif](/content/a5065661872630n5/MediaObjects/10870_2008_9483_Figa_HTML.gif) |
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Keywords: | Crystal structure Schiff base Phenol– imine AM1 Conformational analysis |
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