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Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid.

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Title: Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid.
Authors: Venkatesan, Perumal1, Thamotharan, Subbiah2 thamu@scbt.sastra.edu, Ilangovan, Andivelu1 ilangovanbdu@yahoo.com, Liang, Hongze3, Sundius, Tom4
Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Jan2016, Vol. 153, p625-636. 12p.
Subjects: Crystal structure, Density functional theory, X-ray crystallography, Quantum chemistry, Geometric analysis
Abstract: Nonlinear optical (NLO) activity of the compound (2 E )-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6–311G++(d,p) basis set. The title compound crystallizes in non–centrosymmetric space group P2 1 . Moreover, the crystal structure is primarily stabilized through intramolecular N–H···O and O–H···O hydrogen bonds and intermolecular C–H···O and C–H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:Nonlinear optical (NLO) activity of the compound (2 E )-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6–311G++(d,p) basis set. The title compound crystallizes in non–centrosymmetric space group P2 1 . Moreover, the crystal structure is primarily stabilized through intramolecular N–H···O and O–H···O hydrogen bonds and intermolecular C–H···O and C–H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. [ABSTRACT FROM AUTHOR]
ISSN:13861425
DOI:10.1016/j.saa.2015.09.002