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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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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作者：Perumal Venkatesan^a ; Subbiah Thamotharan^b ; ^{thamu@scbt.sastra.edu" class="auth_mail" title="E-mail the corresponding author} ; Andivelu Ilangovan^a ; ^{ilangovanbdu@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; Hongze Liang^c ; Tom Sundius^d
关键词：Second Harmonic Generation ; Malonic acid half-ester ; Hirshfeld surface ; Polarizability ; First order hyperpolarizability ; PIXEL
刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年：2016
出版时间：15 January 2016
年：2016
卷：153
期：Complete
页码：625-636
全文大小：1581 K

文摘

•: NLO active (2E)-2- (ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]prop-2-enoic acid is synthesized.
•: The compound crystallizes in non-centrosymmetric space group P2₁.
•: Crystal structure is analyzed.
•: The SHG efficiency of the compound displays 8 fold excess when compared with standard KDP.
•: Intermolecular interactions are analyzed using Hirshfeld surfaces.
•: The energetics of molecular pairs is estimated using PIXEL method.
•: Mulliken atomic charges, polarizability, hyperpolarizability and molecular electrostatic potential are calculated.