Add time:07/28/2019 Source:sciencedirect.com
Nonlinear optical (NLO) activity of the compound (2E)-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 P21. 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.
We also recommend Trading Suppliers and Manufacturers of diethyl ({[4-(ethoxycarbonyl)phenyl]amino}methylidene)propanedioate (cas 104007-10-5). Pls Click Website Link as below: cas 104007-10-5 suppliers
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View