{"id":215896,"date":"2021-01-11T06:30:21","date_gmt":"2021-01-10T22:30:21","guid":{"rendered":"\/\/m.iemloyee.com\/?p=215896"},"modified":"2021-01-10T20:31:09","modified_gmt":"2021-01-10T12:31:09","slug":"%e6%b8%85%e5%8d%8e%e5%a4%a7%e5%ad%a6%e5%b8%85%e5%bf%97%e5%88%9a-acc-chem-res-%e6%9c%89%e6%9c%ba%e8%81%9a%e9%9b%86%e4%bd%93%e4%b8%ad%e9%95%bf%e5%af%bf%e5%91%bd%e5%ae%a4%e6%b8%a9%e7%a3%b7%e5%85%89","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=215896","title":{"rendered":"\u6e05\u534e\u5927\u5b66\u5e05\u5fd7\u521a Acc. Chem. Res.:\u6709\u673a\u805a\u96c6\u4f53\u4e2d\u957f\u5bff\u547d\u5ba4\u6e29\u78f7\u5149\u7684\u7406\u8bba"},"content":{"rendered":"
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Chem. Res.<\/b><\/strong>\u4e0a<\/b><\/strong>\u3002<\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/b><\/strong><\/p>\n \u56fe1<\/b><\/strong>.<\/b><\/strong>\u6709\u673a\u5316\u5408\u7269\u4e2dRTP\u6027\u8d28\u7684\u8ba1\u7b97\u65b9\u6848<\/b><\/strong><\/p>\n \u56fe2.\u6709\u673aRTP\u5316\u5408\u7269\u7684\u5316\u5b66\u7ed3\u6784\u4ee5\u53ca\u78f7\u5149\u5bff\u547d\u548c\u91cf\u5b50\u6548\u7387<\/b><\/strong><\/p>\n \u56fe<\/b><\/strong>3.\u6c14\u76f8\u548c\u56fa\u76f8\u4e2d\u5206\u5b505\u7684\u6fc0\u53d1\u6001\u7684\u80fd\u7ea7\u548c\u81ea\u7136\u8f6c\u53d8\u8f68\u9053\uff08NTO\uff09<\/b><\/strong><\/p>\n \u56fe<\/b><\/strong>4.<\/b><\/strong>Cz2BP<\/b><\/strong>\u53d1\u5149\u673a\u7406\u7684\u8ba1\u7b97<\/b><\/strong><\/p>\n \uff08a\uff09\u5206\u5b50\u5806\u79ef\u4e0e\u8ddd\u79bb<\/p>\n \uff08b\uff09\u80fd\u7ea7\u548c\u65cb\u8f68\u8026\u5408(SOC)<\/p>\n \uff08c\uff09\u5728\u975e\u6676\uff0c\u7ed3\u6676\u548c\u5171\u6676\u76f8\u4e2dCz2BP\u5904\u4e8eT1\u72b6\u6001\u7684NTO<\/p>\n \u56fe<\/b><\/strong>5.\u6709\u673a\u5206\u5b50\u4e2d\u7684\u03c0-\u5364\u7d20\u952e\u4ee5\u53ca\u5206\u5b50\u7684\u5806\u79ef\u548c\u5206\u5b50\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u80fd\u7ea7\uff0cSOC\u548cNTO<\/b><\/strong><\/p>\n \u56fe<\/b><\/strong>6<\/b><\/strong>.<\/b><\/strong>\u78f7\u5149\u8ba1\u7b97\u7ed3\u679c<\/b><\/strong><\/p>\n \uff08a\uff09\u901a\u8fc7TD-DFT\u8ba1\u7b97\uff0cSOC\u5e38\u6570\u4e0eS1\u548cTn\u4e4b\u95f4\u7684\uff08n\uff0c\u03c0*\uff09\u914d\u7f6e\u7684\u6bd4\u4f8b\u4e4b\u5dee\u4e4b\u95f4\u7684\u5173\u7cfb \uff08b\uff09\u5b9e\u9a8c\u78f7\u5149\u5bff\u547d\u76f8\u5bf9\u4e8eT1\u72b6\u6001\u4e0b\uff08\u03c0\uff0c\u03c0*\uff09\u914d\u6bd4\u7684\u56fe<\/p>\n \u56fe<\/b><\/strong>7.\u78f7\u5149\u91cf\u5b50\u4ea7\u7387\uff0c\u5bff\u547d\u548c\u5bf9\u63cf\u8ff0\u5b50\u4e4b\u95f4\u7684\u5173\u7cfb<\/b><\/strong><\/p>\n \u3010<\/b><\/strong>\u5c0f\u7ed3<\/b><\/strong>\u3011<\/b><\/strong><\/p>\n \u5728\u8fd9\u7bc7\u7efc\u8ff0\u79cd\uff0c\u4f5c\u8005\u9996\u5148\u901a\u8fc7\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u6df7\u5408\u91cf\u5b50\u529b\u5b66\u548c\u5206\u5b50\u529b\u5b66\uff08QM\/MM\uff09\u4ee5\u53ca\u70ed\u632f\u52a8\u76f8\u5173\u51fd\u6570\uff08 TVCF\uff09\uff0c\u63d0\u51fa\u5206\u5b50\u95f4\u9759\u7535\u76f8\u4e92\u4f5c\u7528\u8bf1\u5bfc\u7684RTP\u5728\u5206\u5b50\u6c34\u5e73\u4e0a\u7684\u673a\u5236\u3002\u6709\u6548\u7684\u5206\u5b50\u95f4\u9759\u7535\u76f8\u4e92\u4f5c\u7528\u53ef\u80fd\u6e90\u4e8e\u4e0d\u540c\u7684\u6709\u673aRTP\u6676\u4f53\u4e2d\u7684\u5404\u79cd\u76f8\u4e92\u4f5c\u7528\uff0c\u4f8b\u5982\u6c22\u952e\uff0c\u03c0-\u5364\u7d20\u952e\uff0c\u9634\u79bb\u5b50-\u03c0+\u76f8\u4e92\u4f5c\u7528\u548cd-p\u03c0\u952e\u7b49\u3002\u4f5c\u8005\u53d1\u73b0\u8fd9\u4e9b\u76f8\u4e92\u4f5c\u7528\u53ef\u4ee5\u901a\u8fc7\u4fc3\u8fdb\u4ece\u6fc0\u53d1\u6001\u5355\u91cd\u6001\u5230\u4e09\u91cd\u6001\u7684\u4f53\u7cfb\u95f4\u4ea4\u53c9\u548c\/\u6216\u6291\u5236\u975e\u8f90\u5c04\u8870\u53d8\u8fc7\u7a0b\u6765\u6539\u53d8\u53c2\u4e0e\u6700\u4f4e\u78f7\u5149\u6001\u548c\u4e09\u91cd\u6001\u6fc0\u53d1\u6001\u7684\u5206\u5b50\u8f68\u9053\u7ec4\u6210\uff0c\u4ece\u800c\u5f15\u8d77\u78f7\u5149\u3002\u4eba\u4eec\u8ba4\u4e3a\u8fd9\u79cd\u6f5c\u5728\u7684RTP\u673a\u5236\u5bf9\u4e8e\u7cfb\u7edf\u5730\u548c\u5168\u9762\u5730\u7406\u89e3\u805a\u96c6\/\u6676\u4f53\u8bf1\u5bfc\u7684\u6301\u4e45\u6027\u6709\u673aRTP\u5f88\u6709\u5e2e\u52a9\uff0c\u8be5\u65b9\u6cd5\u5df2\u88ab\u7528\u4e8e\u89e3\u91ca\u8bb8\u591a\u5b9e\u9a8c\u3002<\/p>\n \u6587\u732e\u94fe\u63a5<\/b><\/strong>\uff1aTheory of Long-Lived Room-Temperature Phosphorescence in Organic Aggregates, Acc. Chem. Res.,\u00a0<\/i><\/em>2020, DOI:10.1021\/acs.accounts.0c00556<\/p>\n 1.\u56e2\u961f\u4ecb\u7ecd\uff1b2.\u56e2\u961f\u5728\u8be5\u9886\u57df\u7684\u5de5\u4f5c\u6c47\u603b\uff1b3.\u76f8\u5173\u4f18\u8d28\u6587\u732e\u63a8\u8350<\/b><\/strong><\/p>\n \u5e05\u5fd7\u521a\u4e8e1<\/b><\/strong>989<\/b><\/strong>\u5e74\u5728\u590d\u65e6\u5927\u5b66\u83b7\u7406\u8bba\u7269\u7406\u4e13\u4e1a\u535a\u58eb\u5b66\u4f4d\u540e\uff0c\u53bb\u6bd4\u5229\u65f6\u8499\u65af\u5927\u5b66\u4ece\u4e8b\u7814\u7a76\u5de5\u4f5c\uff0c2<\/b><\/strong>000<\/b><\/strong>\u5e74\u83b7\u4e2d\u56fd\u79d1\u5b66\u9662\u201c\u767e\u4eba\u8ba1\u5212\u201d\u8d44\u52a9\u5728\u4e2d\u79d1\u9662\u5316\u5b66\u7814\u7a76\u6240\u5de5\u4f5c\uff0c2<\/b><\/strong>004<\/b><\/strong>\u5e74\u83b7\u201c\u6770\u51fa\u9752\u5e74\u57fa\u91d1\u201d\u8d44\u52a9\u30022<\/b><\/strong>008<\/b><\/strong>\u5e74\u8c03\u5f80\u6e05\u534e\u5927\u5b66\u5316\u5b66\u7cfb\uff0c\u83b7\u8058\u6559\u80b2\u90e8\u957f\u6c5f\u5b66\u8005\u7279\u8058\u6559\u6388\u5c97\u4f4d\u3002\u957f\u671f\u4ece\u4e8b\u5206\u5b50\u805a\u96c6\u4f53\u7684\u6fc0\u53d1\u6001\u7406\u8bba\u7814\u7a76\u3002\u53d1\u5c55\u4e86\u6fc0\u53d1\u6001\u7684\u5bc6\u5ea6\u77e9\u9635\u91cd\u6b63\u5316\u7fa4(<\/b><\/strong>DMRG)<\/b><\/strong>\u7406\u8bba\u548c\u53d1\u5149\u6548\u7387\u7684\u70ed\u632f\u52a8\u5173\u8054\u51fd\u6570(<\/b><\/strong>TVCF)<\/b><\/strong>\u7406\u8bba\u4ee5\u53ca\u8fc1\u79fb\u7387\u8ba1\u7b97\u7684\u91cf\u5b50\u6838\u96a7\u7a7f\u6a21\u578b\u3002\u5171\u53d1\u8868S<\/b><\/strong>CI<\/b><\/strong>\u8bba\u65874<\/b><\/strong>00<\/b><\/strong>\u4f59\u7bc7\uff0c\u88ab\u5f15\u75282<\/b><\/strong>0000<\/b><\/strong>\u4f59\u6b21\u3002\u8bfe\u9898\u7ec4\u6240\u5f00\u53d1\u7684M<\/b><\/strong>OMAP<\/b><\/strong>\uff08\u5206\u5b50\u6750\u6599\u6027\u80fd\uff09\u8ba1\u7b97\u8f6f\u4ef6\u5df2\u7ecf\u5f97\u5230\u5546\u4e1a\u5316\u5e94\u7528\uff0c\u76ee\u524d\u67099<\/b><\/strong>0<\/b><\/strong>\u591a\u5bb6\u7528\u6237\uff0c\u5305\u62ec1<\/b><\/strong>2<\/b><\/strong>\u4e2a\u56fd\u5916\u7528\u6237\uff0c\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u8ba1\u7b97\u53d1\u5149\u6548\u7387\u3001\u5149\u8c31\u4ee5\u53ca\u8fc1\u79fb\u7387\uff0c\u5305\u62ec\u8367\u5149\u4f53\u7cfb\u3001\u6709\u673a\u91d1\u5c5e\u914d\u5408\u7269\u78f7\u5149\u6750\u6599\u3001\u805a\u96c6\u8bf1\u5bfc\u53d1\u5149\u4f53\u7cfb\uff0c\u4ee5\u53ca\u672c\u6587\u6240\u6d89\u53ca\u7684\u5ba4\u6e29\u6709\u673a\u78f7\u5149\u6750\u6599\u4f53\u7cfb\u3002<\/b><\/strong><\/p>\n \u5176\u4e2d\u5173\u4e8eT<\/b><\/strong>VCF<\/b><\/strong>\u7684\u6700\u65b0\u603b\u7ed3\u6587\u732e\u662f\uff1a<\/b><\/strong><\/p>\n Shuai, <\/b><\/strong>Z<\/b><\/strong>.<\/b><\/strong>G<\/b><\/strong>. \u201cThermal Vibration Correlation Function Formalism for Molecular Excited State Decay Rates\u201d, Chinese Journal of Chemistry, 2020, 38, 1223-1232.<\/b><\/strong><\/p>\n \u5173\u4e8eR<\/b><\/strong>TP<\/b><\/strong>\u7684\u7406\u8bba\u7814\u7a76\u8bba\u6587\u8fd8\u6709\uff1a<\/b><\/strong><\/p>\n \u8be5\u7406\u8bba\u6240\u9884\u6d4b\u7684\u7ed3\u679c\u5f97\u5230\u4ee5\u4e0b\u5b9e\u9a8c\u7684\u8bc1\u5b9e\uff1a<\/b><\/strong><\/p>\n \u5e76\u88ab\u5e7f\u6cdb\u5730\u5e94\u7528\u4e8e\u9610\u91ca\u5206\u6790\u76f8\u5173\u5b9e\u9a8c\u7ed3\u679c\uff1a<\/b><\/strong><\/p>\n
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\n
\n