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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Venkatesan , P , Thamotharan , S , Ilangovan , A , Liang , H & Sundius , T 2016 , ' 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 ' , Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , vol. 153 , pp. 625-636 . https://doi.org/10.1016/j.saa.2015.09.002

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
Author: Venkatesan, Perumal; Thamotharan, Subbiah; Ilangovan, Andivelu; Liang, Hongze; Sundius, Tom
Contributor: University of Helsinki, Department of Physics
Date: 2016-01-15
Language: eng
Number of pages: 12
Belongs to series: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN: 1386-1425
URI: http://hdl.handle.net/10138/173639
Abstract: Nonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-l-oxo-3phenylpropan-2-yl)amino] prop-2-enoic add 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 P21. Moreover, the crystal structure is primarily stabilized through intramolecular N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds and intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot pi 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. (C) 2015 Elsevier B.V. All rights reserved.
Subject: Second Harmonic Generation
Malonic acid half-ester
Hirshfeld surface
Polarizability
First order hyperpolarizability
PIXEL
INTERMOLECULAR INTERACTION ENERGIES
DIRECT NUMERICAL-INTEGRATION
NONLINEAR-OPTICAL MATERIAL
L-PHENYLALANINE
SINGLE-CRYSTAL
VIBRATIONAL-SPECTRA
MOLECULAR-CRYSTALS
1ST-ORDER HYPERPOLARIZABILITY
ELECTRON-DENSITIES
ORGANIC-MOLECULES
114 Physical sciences
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