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 Venkatesana ; Subbiah Thamotharanb ; thamu@scbt.sastra.edu" class="auth_mail" title="E-mail the corresponding author ; Andivelu Ilangovana ; ilangovanbdu@yahoo.com" class="auth_mail" title="E-mail the corresponding author ; Hongze Liangc ; Tom Sundiusd
- 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
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NLO active (2E)-2- (ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]prop-2-enoic acid is synthesized.
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The compound crystallizes in non-centrosymmetric space group P21.
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Crystal structure is analyzed.
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The SHG efficiency of the compound displays 8 fold excess when compared with standard KDP.
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Intermolecular interactions are analyzed using Hirshfeld surfaces.
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The energetics of molecular pairs is estimated using PIXEL method.
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Mulliken atomic charges, polarizability, hyperpolarizability and molecular electrostatic potential are calculated.