1,1,1‐Trichloro‐3‐(1‐phenethylamino‐ethylidene)‐ pentane‐2,4‐dione—synthesis,spectroscopic, theoretical and structural elucidation |
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| Authors: | Tsonko M. Kolev Plamen Angelov |
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| Affiliation: | 1. Department of Organic Chemistry, Plovdiv University, 24 Tzar Assen Street, Plovdiv, Bulgaria;2. Institute of Organic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Street, Sofia, BulgariaInstitute of Organic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Street, Building 9, 1113 Sofia, Bulgaria.=== |
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| Abstract: | 1,1,1‐Trichloro‐3‐(1‐phenethylamino‐ethylidene)‐pentane‐2,4‐dione is spectroscopically and structurally elucidated by means of linear‐polarized IR spectroscopy (IR‐LD) of oriented solids as a colloidal suspension in nematic liquid crystal. Structural information and IR‐spectroscopic assignment are supported by quantum chemical calculations at MP2 and B3LYP level of theory and 6‐311++G** basis set. The geometry is characterized with an inramolecular hydrogen bond of NH…O?C with length of 2.526 Å and a NHO angle of 140.5(1)°. The NH? C(CH3)C?C? C?O(CH3) fragment is nearly flat with a maximal deviation of total planarity of 10.4°. Copyright © 2007 John Wiley & Sons, Ltd. |
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| Keywords: | 1,1,1‐Trichloro‐3‐(1‐phenethylamino‐ethylidene)‐pentane‐2,4‐dione IR‐LD spectroscopy solid‐state colloidal suspension in nematic liquid crystal quantum chemical calculations 1H‐NMR |
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