%0 Journal Article
%T Synthesis, Spectroscopic Investigations, Quantum Chemical Studies (<i>Ab-initio</i> & DFT) and Antimicrobial Activities of 3-(3-Chloro-4,5-dimethoxy-phenyl)-1-(4, 5-dimethoxy-2-methyl-Phenyl) prop-2-en-1-one
%A Urmila H. Patel
%A Sahaj A. Gandhi
%A Vijay M. Barot
%A Mitesh C. Patel
%J Crystal Structure Theory and Applications
%P 167-175
%@ 2169-2505
%D 2013
%I Scientific Research Publishing
%R 10.4236/csta.2013.24023
%X <p style=\"text-align:justify;\">
	<span><span style=\"font-family:Verdana;\">The chalcones (1,3-diaryl-2-propenones) and their derivatives are important intermediates in organic synthesis and have widespread applications in medicinal industry. The title choloro chalcone derivative, 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4,5-dimethoxy-2-methyl phenyl) prop-2-en-1-one, has been synthesized. It is characterized by FTIR, </span><sup><span style=\"font-family:Verdana;\">1</span></sup><span style=\"font-family:Verdana;\">H NMR, </span><sup><span style=\"font-family:Verdana;\">13</span></sup><span style=\"font-family:Verdana;\">C NMR and single crystal X-ray diffraction. </span></span><span style=\"font-family:Verdana;\">Title compound crystallizes in monoclinic space group C2/c with a = </span><span style=\"font-family:Verdana;\">23.540(11)</span><span style=\"font-family:Verdana;\"> <span style=\"line-height:17px;background-color:#ffffff;font-family:Verdana, Helvetica, Arial;white-space:normal;\">?</span>, b = </span><span style=\"font-family:Verdana;\">9.738(4) </span><span style=\"font-family:Verdana;\"><span style=\"line-height:17px;background-color:#ffffff;font-family:Verdana, Helvetica, Arial;white-space:normal;\">?</span></span><span style=\"font-family:Verdana;\">, c = </span><span style=\"font-family:Verdana;\">17.305(7) </span><span style=\"font-family:Verdana;\"><span style=\"line-height:17px;background-color:#ffffff;font-family:Verdana, Helvetica, Arial;white-space:normal;\">?</span></span><span><span style=\"font-family:Verdana;\">, </span><i><span style=\"font-family:Verdana;\">¦Â</span></i><span style=\"font-family:Verdana;\"> = </span></span><span style=\"font-family:Verdana;\">106.37 (3)¡ã</span><span style=\"font-family:Verdana;\">, V = </span><span style=\"font-family:Verdana;\">3806(3) </span><span><span style=\"font-family:Verdana;\"><span style=\"line-height:17px;background-color:#ffffff;font-family:Verdana, Helvetica, Arial;white-space:normal;\">?</span></span><sup><span style=\"font-family:Verdana;\">3</span></sup><span style=\"font-family:Verdana;\"> and Z = 8. </span></span><span style=\"font-family:Verdana;\">The mean plane of the two substituted benzene rings are twisted by 66.29 (12)¡ã</span><span><span style=\"font-family:Verdana;\"> with respect to each other. </span><i><span style=\"font-family:Verdana;\">Ab-initio</span></i><span style=\"font-family:Verdana;\"> and density functional Theory (DFT) calculations have been carried out for the title molecule using RHF/6-311G and B3LYP/6-311G basis set respectively. The calculated
%K Chalcones
%K FTIR
%K NMR
%K Single Crystal X-Ray Diffraction
%K Hydrogen Bond Interactions
%K Quantum Chemical Calculations
%K Antimicrobial Activities
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=41115