Computational, spectral and structural studies of a new non linear optical crystal: 2-hydroxy pyridinium 3,5-dinitrobenzoate

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• 作者：K. Sathya ; P. Dhamodharan ; M. Dhandapani ; ^{srmvdhandapani@gmail.com}
• 关键词：Spectroscopic studies ; Single crystal XRD ; HOMO-LUMO ; NBO analysis ; Hirshfeld surface
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：414-424
• 全文大小：2041 K
• 卷排序：1130

文摘

The crystal structure was solved in the monoclinic space group P21/n. Characterization of the HPDA was performed by using different techniques. HPDA crystal exhibits excellent transparency window in the UV-Visible region. The calculated first hyperpolarizability (β) is 38 times greater than urea. Hirshfeld Surface Analysis reveals O⋯H/H⋯O contacts are prominent.