Crystal Structure and Spectroscopic Properties of (2-oxo-2H-chromen-3-yl)phosphonic Acid Monoethyl Ester Trihydrate |
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Authors: | Rositca D Nikolova |
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Institution: | Department of Organic Chemistry , University of Sofia “St. Kl. Ohridsky” , Sofia, Bulgaria |
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Abstract: | Abstract (2-Oxo-2H-chromen-3-yl)phosphonic acid monoethyl ester trihydrate (1) was synthesized, isolated, and spectroscopically as well as structurally characterized by means of single crystal X-ray diffraction; conventional and linear-polarized IR spectroscopy; electronic (UV-VIS-NIR) spectroscopy; 1H, 13C, and 31P NMR. Quantum chemical DFT calculations have been performed in order to obtain information on the electronic structure and vibrational properties of 1, thus supporting the experimental data. The correlation between the structure and spectroscopic characteristics is discussed. GRAPHICAL ABSTRACT ![id=](/na101/home/literatum/publisher/tandf/journals/content/gpss20/2011/gpss20.v186.i08/10426507.2010.531826/production/images/medium/gpss_a_531826_o_uf0001.jpg) |
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Keywords: | Benzopyran crystals structure (2-oxo-2H-chromen-3-yl)phosphonic acid monoethyl ester trihydrate spectroscopic properties |
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