{"id":1875,"date":"2023-05-11T16:17:57","date_gmt":"2023-05-11T08:17:57","guid":{"rendered":"https:\/\/www.sunrise.tw\/?p=1875"},"modified":"2023-05-11T16:20:19","modified_gmt":"2023-05-11T08:20:19","slug":"using-conceptual-dft-descriptors-to-predict-the-chemical-reactivity-of-molecules-fukui-functions","status":"publish","type":"post","link":"https:\/\/www.sunrise.tw\/?p=1875","title":{"rendered":"Using conceptual DFT descriptors to predict the chemical reactivity of molecules \u2013 Fukui functions"},"content":{"rendered":"\n<div class=\"wp-container-4 wp-block-columns\">\n<div class=\"wp-container-3 wp-block-column\">\n<div class=\"wp-container-2 wp-block-columns\">\n<div class=\"wp-container-1 wp-block-column\">\n<figure class=\"wp-block-embed is-type-video is-provider-youtube wp-block-embed-youtube wp-embed-aspect-16-9 wp-has-aspect-ratio\"><div class=\"wp-block-embed__wrapper\">\n<div class=\"entry-content-asset videofit\"><iframe loading=\"lazy\" title=\"Using conceptual DFT descriptors to predict the chemical reactivity of molecules \u2013 Fukui functions\" width=\"1140\" height=\"641\" src=\"https:\/\/www.youtube.com\/embed\/bzDxp8WZpc8?feature=oembed\" frameborder=\"0\" allow=\"accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share\" allowfullscreen><\/iframe><\/div>\n<\/div><figcaption>\u9019\u90e8\u5f71\u7247\u6703\u4ecb\u7d39ADF\u6a21\u7d44\u4e2dFukui Function\u7684\u539f\u7406\u53ca\u61c9\u7528\uff0c\u5f71\u7247\u4e2d\u6703\u8a08\u7b97\u5169\u7a2e\u5316\u5408\u7269\u7684Fukui function\uff0c\u4e26\u9810\u6e2c\u5206\u5b50\u7684\u53cd\u61c9\u6027\uff0c\u7247\u9577\u7d0413\u5206\u9418\u3002<\/figcaption><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<p><a href=\"https:\/\/www.youtube.com\/watch?v=bzDxp8WZpc8&amp;t=13s\">00:00:13<\/a>  Short introduction of Conceptual Density Function Theory descriptor and Fukui function <br><a href=\"https:\/\/www.youtube.com\/watch?v=bzDxp8WZpc8&amp;t=143s\">00:02:23<\/a>  Model and parameters setup &#8211; case 1 <br><a href=\"https:\/\/www.youtube.com\/watch?v=bzDxp8WZpc8&amp;t=214s\">00:03:34<\/a>  Display the value of the Fukui function by AMSview <br><a href=\"https:\/\/www.youtube.com\/watch?v=bzDxp8WZpc8&amp;t=303s\">00:05:03<\/a>  Characterize the nucleophilicity of atomic sites <br><a href=\"https:\/\/www.youtube.com\/watch?v=bzDxp8WZpc8&amp;t=525s\">00:08:45<\/a>  Use the Fukui function and &#8220;dual descriptor&#8221; to predict reactivity of benzyl chloride &#8211; case 2<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>00:00:13 Short intro &hellip; <a class=\"kt-excerpt-readmore more-link\" href=\"https:\/\/www.sunrise.tw\/?p=1875\">Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":1877,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"kt_blocks_editor_width":""},"categories":[18],"tags":[14,27,48],"yoast_head":"<!-- This site is optimized 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