T. Kolev, P. Angelov
Feb 1, 2008
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Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Abstract
3-Ethylamino-2-(4-nitro-benzoyl)-but-2-enoic acid phenylamide is synthesized, isolated, spectroscopical and structural characterized by means of linear-polarized IR-spectroscopy (IR-LD) of oriented solids as a colloidal suspension in nematic liquid crystal. The experimental IR-band assignment and structural information are supported by quantum chemical calculations at MP2 and B3LYP level of theory and 6-311++G** basis set. The geometry is characterized by two inramolecular hydrogen bonds of NH...O=C with bond lengths of 2.589 and 3.449 angstroms. The NHO angles are 142.1(3) degrees and 125.8(4) degrees , respectively. A transoide configuration of amide fragments is predicted with a torsion NH-C=O angle of 150.6 degrees . Phenyl fragments are mutually perpendicular oriented closing an angle of 92.6 degrees .