Synthesis, characterization and calculated non-linear optical properties of two new chalcones

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• 作者：Ashok Kumar Singh^a ; ^{singhaks3@rediffmail.com} ; Gunjan Saxena^a ; Rajendra Prasad^b ; Abhinav Kumar^a ; ^{abhinavmarshal@gmail.com}
• 关键词：Chalcone ; X-ray ; UV&ndash ; Vis ; NLO ; Hyperpolarizability ; TD-DFT
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 出版时间：13 June, 2012
• 年：2012
• 卷：1017
• 期：Complete
• 页码：26-31
• 全文大小：647 K

文摘

Two new chalcones viz 3-(4-(benzyloxy)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (1) and 3-(4-chlorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (2) have been prepared and characterized by micro analyses, ¹H NMR, IR, UV-Vis spectroscopy and single crystal X-ray. The first static hyperpolarizability (¦Â) for both the compounds has been investigated by density functional theory (DFT). Also, the solvent-induced effects on the non-linear optical properties (NLO) were studied by using self-consistent reaction field (SCRF) method. As the solvent polarity increases, the ¦Â value increases monotonically. The electronic absorption bands of both 1 and 2 have been assigned by time dependent density functional theory (TD-DFT). Both the compounds displayed better non-linear optical (NLO) responses than the standard p-nitroaniline (pNA).