文章基本信息

标题：Hirshfeld Surface Analysis and DFT calculations of 1-phenyl-N-(benzomethyl)-N-({1-[(2-benzo-4-methyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)methanamine,
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作者：S. Boukhssas ; Y. Aouine ; H. Faraj 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2018
卷号：9
期号：8
页码：2254-2262
出版社：University of Mohammed Premier Oujda
摘要：X-ray analysis results of 1-phenyl-N-(benzomethyl)-N-({1-[(2-benzo-4-methyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)methanamine arecompared with the optimized structure computed by using B3LYP method with 6-31Gbasis set as provided with Gaussian 03 software. The calculated results showed thatoptimized geometry can well reproduce the crystal structure parameters. The Hirshfeldsurfaces and consequently the fingerprint analysis have been performed to study thenature of interactions and their quantitative contributions towards the crystal packing.The electrostatic potential has been mapped over the Hirshfeld surface to explore theelectrostatic complementarity, which exists in the crystal packing. It is found that theweak interactions, such as C—H…Cg, Cg—Cg are significant contributors in thestabilization of the crystal packing in addition to the presence of strong C–H…Nhydrogen bonds.
关键词：1;2;3;Triazoles;Azide;alkyne;cycloaddition;Hirshfeld surface;DFT calculations