{"id":228758,"date":"2021-10-23T06:30:02","date_gmt":"2021-10-22T22:30:02","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=228758"},"modified":"2021-10-22T21:14:27","modified_gmt":"2021-10-22T13:14:27","slug":"%e5%8d%97%e5%bc%80%e7%8e%8b%e5%b0%8f%e9%87%8e%e8%af%be%e9%a2%98%e7%bb%84jacs%ef%bc%9a%e5%85%b7%e6%9c%89%e4%bc%98%e5%bc%82%e6%89%8b%e6%80%a7%e5%85%89%e5%ad%a6%e6%80%a7%e8%b4%a8%e7%9a%84%e7%a1%bc","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=228758","title":{"rendered":"\u5357\u5f00\u738b\u5c0f\u91ce\u8bfe\u9898\u7ec4JACS\uff1a\u5177\u6709\u4f18\u5f02\u624b\u6027\u5149\u5b66\u6027\u8d28\u7684\u787c\u6c2e\u6742\u53cc\u87ba\u70ef"},"content":{"rendered":"

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\u4e3a\u4e86\u66f4\u6df1\u523b\u5730\u7406\u89e3\u9ad8|g<\/i><\/em>abs<\/sub>|\u7684\u6765\u6e90\uff0c\u4f5c\u8005\u8fdb\u884c\u4e86TD-DFT\u7684\u8ba1\u7b97\uff08\u56fe4\uff09\u3002\u7ed3\u679c\u8868\u660e\uff0c\u5bf9\u4e8e\u4e09\u4e2a\u5206\u5b50\u6765\u8bf4\uff0cS0<\/sub>\u2192S1<\/sub>\u548cS0<\/sub>\u2192S2<\/sub>\u8dc3\u8fc1\u5206\u522b\u5bf9\u5e94HOMO\u2192LUMO\u548cHOMO\u2192LUMO+1\u8dc3\u8fc1\u3002\u5176\u4e2d\uff0c\u6700\u4f4e\u80fd\u7ea7\u7684\u6700\u5927\u5438\u6536\u5cf0\u5bf9\u5e94S0<\/sub>\u2192S1<\/sub>\u8dc3\u8fc1\uff0c|g<\/i><\/em>abs<\/sub>|\u6700\u5927\u5904\u5bf9\u5e94S0<\/sub>\u2192S2<\/sub>\u8dc3\u8fc1\u3002\u4e0d\u5bf9\u79f0\u56e0\u5b50\u53ef\u901a\u8fc7\u516c\u5f0fg <\/i><\/em>=\u00a04cos\u03b8<\/i><\/em>|m<\/i><\/b><\/em><\/strong>||\u03bc<\/i><\/b><\/em><\/strong>|\/(|m<\/i><\/b><\/em><\/strong>|2<\/sup>+|\u03bc<\/i><\/b><\/em><\/strong>|2<\/sup>)\u8fdb\u884c\u8ba1\u7b97\uff0c\u5176\u4e2dm<\/i><\/b><\/em><\/strong>\uff0c\u03bc<\/i><\/b><\/em><\/strong>\uff0c\u548c\u03b8<\/i><\/em>\u5206\u522b\u4ee3\u8868\u78c1\u8dc3\u8fc1\u5076\u6781\u77e9\u3001\u7535\u8dc3\u8fc1\u5076\u6781\u77e9\u4ee5\u53ca\u5b83\u4eec\u4e4b\u95f4\u7684\u5939\u89d2\u3002\u5bf9\u4e8e\u6709\u673a\u5c0f\u5206\u5b50\u6765\u8bf4\uff0c\u5176|m<\/i><\/b><\/em><\/strong>|\u901a\u5e38\u8fdc\u5c0f\u4e8e|\u03bc<\/i><\/b><\/em><\/strong>|\uff0c\u6240\u4ee5\u516c\u5f0f\u53ef\u4ee5\u7b80\u5316\u4e3ag <\/i><\/em>=\u00a04cos\u03b8<\/i><\/em>|m<\/i><\/b><\/em><\/strong>|\/|\u03bc<\/i><\/b><\/em><\/strong>|\u3002\u57fa\u4e8e\u6b64\uff0c\u4f5c\u8005\u5bf9\u4e09\u4e2a\u5206\u5b50\u7684S0<\/sub>\u2192S1<\/sub>\u548cS0<\/sub>\u2192S2<\/sub>\u8dc3\u8fc1\u7684m<\/i><\/b><\/em><\/strong>\uff0c\u03bc<\/i><\/b><\/em><\/strong>\uff0c\u03b8<\/i><\/em>\uff0c<\/i><\/em>\u4ee5\u53ca|g<\/i><\/em>abs<\/sub>|\u8fdb\u884c\u4e86\u8ba1\u7b97\u3002\u8ba1\u7b97\u5f97\u5230\u7684S0<\/sub>\u2192S2<\/sub>\u8dc3\u8fc1\u7684|g<\/i><\/em>abs<\/sub>|\u8981\u6bd4S0<\/sub>\u2192S1<\/sub>\u8dc3\u8fc1\u7684|g<\/i><\/em>abs<\/sub>|\u5927\u4e00\u4e2a\u6570\u91cf\u7ea7\u4ee5\u4e0a\uff0c\u8fd9\u4e5f\u548c\u901a\u8fc7\u5b9e\u9a8c\u5f97\u5230\u7684\u7ed3\u679c\u4e00\u81f4\u3002\u7a76\u5176\u539f\u56e0\uff0cS0<\/sub>\u2192S2<\/sub>\u8dc3\u8fc1\u6bd4S0<\/sub>\u2192S1<\/sub>\u8dc3\u8fc1\u7684|g<\/i><\/em>abs<\/sub>|\u5927\u662f\u56e0\u4e3a\u524d\u8005\u62e5\u6709\u66f4\u5c0f\u7684|\u03bc<\/i><\/b><\/em><\/strong>|\u4ee5\u53ca\u66f4\u5927\u7684|m<\/i><\/b><\/em><\/strong>|\u3002\u7531\u4e8eB\u4e0eN\u539f\u5b50\u76f8\u53cd\u7684\u5171\u632f\u6548\u5e94\uff0c\u5206\u5b50\u9aa8\u67b6\u5916\u56f4\u5494\u5511\u7247\u6bb5\u7684\u5206\u5b50\u8f68\u9053\u5728HOMO\u4e0eLUMO\u4e4b\u95f4\uff0c\u4ee5\u53caHOMO\u4e0eLUMO+1\u4e4b\u95f4\u90fd\u6709\u8f83\u4e3a\u660e\u663e\u7684\u5206\u79bb\u3002\u4f46\u662f\u5bf9\u4e8e\u4e2d\u5fc3\u7684\u82ef\u73af\u6765\u8bf4\uff0cHOMO\u4e0eLUMO+1\u4e4b\u95f4\u7684\u8f68\u9053\u5206\u79bb\u8981\u6bd4HOMO\u4e0eLUMO\u4e4b\u95f4\u66f4\u52a0\u660e\u663e\u3002HOMO\u4e0eLUMO+1\u4e4b\u95f4\u8f83\u5c0f\u7684\u8f68\u9053\u91cd\u53e0\u663e\u8457\u964d\u4f4e\u4e86S0\u2192<\/sub>S2<\/sub>\u8dc3\u8fc1\u7684|\u03bc<\/i><\/b><\/em><\/strong>|\uff0c\u4ece\u800c\u589e\u5927\u4e86\u76f8\u5e94\u7684|g<\/i><\/em>abs<\/sub>|\u3002<\/p>\n

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\u56fe5. \u5316\u5408\u72691<\/b><\/strong>a-c<\/b><\/strong>\u7684\u8367\u5149\u5149\u8c31\u4e0e\u4f4e\u6e29\u78f7\u5149\u5149\u8c31<\/p>\n

\u4e3a\u4e86\u7814\u7a76\u5206\u5b501a-c<\/b><\/strong>\u7684\u6fc0\u53d1\u6001\u5149\u7269\u7406\u6027\u8d28\uff0c\u4f5c\u8005\u8fdb\u884c\u4e86\u7a33\u6001\u4e0e\u77ac\u6001\u53d1\u5149\u5149\u8c31\u7684\u8868\u5f81\uff08\u56fe5\uff09\u3002\u7a33\u6001\u8367\u5149\u5149\u8c31\u663e\u793a1a-c<\/b><\/strong>\u7684\u6700\u5927\u53d1\u5c04\u5cf0\u5206\u522b\u4f4d\u4e8e660 nm\uff0c684 nm\uff0c\u4ee5\u53ca696 nm\uff0c\u5176PLQYs\u5206\u522b\u9ad8\u8fbe100%\uff0c99%\u4e0e90%\u30021a-c<\/b><\/strong>\u7684\u5355\u7ebf\u6001-\u4e09\u7ebf\u6001\u80fd\u7ea7\u5dee\uff08\u0394E<\/i><\/em>ST<\/sub>\uff09\u5206\u522b\u4e3a0.22 eV\uff0c0.21 eV\uff0c\u4ee5\u53ca0.18 eV\u3002\u5982\u6b64\u5c0f\u7684\u0394E<\/i><\/em>ST<\/sub>\u63ed\u793a\u4e861a-c<\/b><\/strong>\u53ef\u80fd\u5177\u6709\u70ed\u6d3b\u5316\u5ef6\u8fdf\u8367\u5149\uff08TADF\uff09\u7684\u7279\u6027\u3002\u77ac\u6001\u8367\u5149\u8870\u51cf\u56fe\u8c31\u663e\u793a\u4e09\u4e2a\u5206\u5b50\u5206\u522b\u5177\u6709\u4e00\u4e2a\u77ac\u65f6\u5bff\u547d\uff081<\/b><\/strong>a-c<\/b><\/strong>\u5206\u522b\u4e3a\u03c4<\/i><\/em>P<\/sub>\u00a0= 13.0 ns\uff0c\u00a012.2 ns\uff0c\u00a011.0 ns\uff09\u548c\u4e00\u4e2a\u5ef6\u8fdf\u5bff\u547d\uff081a-c<\/b><\/strong>\u5206\u522b\u4e3a\u03c4<\/i><\/em>D<\/sub>\u00a0= 16.4 \u03bcs\uff0c\u00a043.9 \u03bcs\uff0c\u00a026.8 \u03bcs\uff09\uff0c\u8bc1\u660e\u4e861a-c<\/b><\/strong>\u7684TADF\u53d1\u5149\u7279\u6027\uff0c\u8fd9\u4e0e\u787c\u6c2e\u539f\u5b50\u7684\u591a\u91cd\u5171\u632f\u6548\u5e94\u662f\u5bc6\u5207\u76f8\u5173\u7684\u3002<\/p>\n

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\u56fe6. \u5316\u5408\u72691<\/b><\/strong>a-c<\/b><\/strong>\u7684\u5706\u504f\u632f\u53d1\u5149\u5149\u8c31<\/p>\n

\u4e3a\u4e86\u63a2\u7a76\u5316\u5408\u72691a-c<\/b><\/strong>\u662f\u5426\u5177\u6709\u4f18\u5f02\u7684CPL\u53d1\u5c04\u6027\u8d28\uff0c\u4f5c\u8005\u5bf9\u5176CPL\u5149\u8c31\u8fdb\u884c\u4e86\u8868\u5f81\uff08\u56fe6\uff09\u3002\u7ed3\u679c\u8868\u660e\uff0c\u5206\u5b501a-c<\/b><\/strong>\u7684\u6bcf\u5bf9\u5bf9\u6620\u5f02\u6784\u4f53\u7686\u663e\u793a\u4e86\u955c\u50cf\u5bf9\u6620\u7684CPL\u54cd\u5e94\uff0c\u5e76\u4e14\u548c\u7a33\u6001\u8367\u5149\u5149\u8c31\u7c7b\u4f3c\uff0c\u968f\u7740\u5916\u90e8\u7ed9\u7535\u5b50\u57fa\u56e2\u7684\u5f15\u5165\uff0cCPL\u5149\u8c31\u9010\u6e10\u4ece\u7ea2\u5149\u533a\u7ea2\u79fb\u81f3\u8fd1\u7ea2\u5916\u533a\u57df\u3002\u6b64\u5916\uff0c1a-c<\/b><\/strong>\u7684\u53d1\u5149\u4e0d\u5bf9\u79f0\u56e0\u5b50\uff08g<\/i><\/em>lum<\/sub>\uff09\u6700\u9ad8\u53ef\u8fbe\u52302 \u00d7 10-3<\/sup>\u3002\u8fd1\u5e74\u6765\uff0cCPL\u4eae\u5ea6\uff08B<\/i><\/em>CPL<\/sub>\uff09\u5e38\u88ab\u7528\u6765\u8bc4\u4ef7\u5706\u504f\u632f\u53d1\u5149\u6750\u6599\u7684\u7efc\u5408\u6027\u80fd\u3002\u901a\u8fc7\u516c\u5f0f\uff08B<\/i><\/em>CPL<\/sub>\u00a0= \u03b5<\/i><\/em>\u00a0\u00d7 \u03a6<\/i><\/em>F<\/sub>\u00a0\u00d7 g<\/i><\/em>lum<\/sub>\/2\uff09\u8ba1\u7b97\u5f97\u5230\u76841a-c<\/b><\/strong>\u7684B<\/i><\/em>CPL<\/sub>\u5206\u522b\u4e3a28.5 M-1<\/sup>\u00a0cm-1<\/sup>\uff0c37.1 M-1<\/sup>\u00a0cm-1<\/sup>\uff0c\u548c40.0 M-1<\/sup>\u00a0cm-1<\/sup>\uff0c\u8fd9\u662f\u76ee\u524d\u6587\u732e\u6240\u62a5\u9053\u7684\u87ba\u70ef\u7c7b\u5316\u5408\u7269\u5728\u7ea2\u5149-\u8fd1\u7ea2\u5916\u533a\u57df\u6700\u5927\u7684B<\/i><\/em>CPL<\/sub>\u503c\uff0c\u8868\u660e\u8be5\u7c7b\u87ba\u70ef\u5206\u5b50\u662f\u4f18\u5f02\u7684\u5706\u504f\u632f\u53d1\u5149\u6750\u6599\u3002<\/p>\n

\u7efc\u4e0a\u6240\u8ff0\uff0c\u672c\u5de5\u4f5c\u53d1\u5c55\u4e86\u4e00\u7c7b\u65b0\u578b\u787c\u6c2e\u6742\u53cc\u91cd[7]\u87ba\u70ef\u5206\u5b50\uff081a-c<\/b><\/strong>\uff09\uff0c\u5b83\u4eec\u5728\u7d2b\u5916-\u53ef\u89c1\u5149\u533a\uff08300 ~ 700 nm\uff09\u8868\u73b0\u51fa\u5f3a\u70c8\u7684\u624b\u6027\u5149\u5b66\u54cd\u5e94\uff0c\u4e14\u6700\u5927|g<\/i><\/em>abs<\/sub>|\u5206\u522b\u8fbe\u5230\u4e860.033 (502 nm)\uff0c0.031 (518 nm)\uff0c0.026 (526 nm)\uff0c\u8fd9\u662f\u76ee\u524d\u6587\u732e\u6240\u62a5\u9053\u7684\u87ba\u70ef\u7c7b\u5316\u5408\u7269\u5728\u53ef\u89c1\u5149\u533a\u6700\u5927\u7684|g<\/i><\/em>abs<\/sub>|\u503c\u3002\u7406\u8bba\u8ba1\u7b97\u8868\u660e\uff0c\u5982\u6b64\u9ad8\u7684|g<\/i><\/em>abs<\/sub>|\u4e3b\u8981\u662f\u7531\u201c\u975e\u952e\u5408\u578b\u201d\u787c\u6c2e\u63ba\u6742\u6240\u5f15\u8d77\u7684HOMO\u548cLUMO+1\u8f68\u9053\u7684\u5206\u79bb\u5bfc\u81f4\u7684\u3002\u6b64\u5916\uff0c1a-c<\/b><\/strong>\u5728\u7ea2\u5149-\u8fd1\u7ea2\u5916\u533a\u57df\u663e\u793a\u4e86\u5149\u8c31\u53ef\u8c03\u7684CPL\u53d1\u5c04\u6027\u8d28\u4e0e\u6700\u9ad80.002\u7684|g<\/i><\/em>lum<\/sub>|\uff0c\u5176PLQYs\u9ad8\u8fbe100%\uff0cB<\/i><\/em>CPL<\/sub>\u9ad8\u8fbe40.0 M-1<\/sup>\u00a0cm-1<\/sup>\uff0c\u8868\u660e\u8be5\u7c7b\u5206\u5b50\u662f\u6027\u80fd\u4f18\u5f02\u7684\u5706\u504f\u632f\u53d1\u5149\u6750\u6599\u3002\u8fd9\u4e00\u5de5\u4f5c\u5c06\u8fdb\u4e00\u6b65\u4fc3\u8fdb\u624b\u6027\u6709\u673a\u5149\u7535\u6750\u6599\u7684\u53d1\u5c55\uff0c\u4e3a\u65b0\u578b\u87ba\u70ef\u7c7b\u624b\u6027\u5206\u5b50\u6750\u6599\u7684\u8bbe\u8ba1\u63d0\u4f9b\u4e86\u65b0\u601d\u8def\u3002<\/p>\n

\u8fd9\u4e00\u6210\u679c\u8fd1\u671f\u53d1\u8868\u5728J. Am. Chem. Soc.<\/i><\/b><\/em><\/strong>\u4e0a\uff0c\u6587\u7ae0\u7684\u7b2c\u4e00\u4f5c\u8005\u662f\u5357\u5f00\u5927\u5b66\u535a\u58eb\u7814\u7a76\u751f\u674e\u7ee7\u5764<\/b><\/strong>\uff0c\u901a\u8baf\u4f5c\u8005\u662f\u5357\u5f00\u5927\u5b66\u738b\u5c0f\u91ce<\/b><\/strong>\u7814\u7a76\u5458\u3002\u8be5\u5de5\u4f5c\u5f97\u5230\u4e86\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u3001\u56fd\u5bb6\u91cd\u70b9\u7814\u53d1\u8ba1\u5212\u548c\u4e2d\u592e\u9ad8\u6821\u57fa\u672c\u79d1\u7814\u4e1a\u52a1\u8d39\u7684\u652f\u6301\u3002\u4f5c\u8005\u611f\u8c22\u4e2d\u79d1\u9662\u5316\u5b66\u6240\u9648\u4f20\u5cf0\u7814\u7a76\u5458\u3001\u674e\u731b\u526f\u7814\u7a76\u5458\u53ca\u5176\u56e2\u961f\u6210\u5458\u5728CPL\u6d4b\u8bd5\u4e2d\u7684\u5e2e\u52a9\u4e0e\u652f\u6301\uff0c\u611f\u8c22\u6e05\u534e\u5927\u5b66\u6bb5\u70bc\u6559\u6388\u3001\u5f20\u4e1c\u4e1c\u52a9\u7406\u7814\u7a76\u5458\u53ca\u5f20\u8dc3\u5a01\u535a\u58eb\u5728\u77ac\u6001\u8367\u5149\u5149\u8c31\u6d4b\u8bd5\u4e2d\u63d0\u4f9b\u7684\u5e2e\u52a9\u4e0e\u652f\u6301\u3002\u8c28\u4ee5\u6b64\u8bba\u6587\u7eaa\u5ff5\u5357\u5f00\u5927\u5b66\u5316\u5b66\u5b66\u79d1\u521b\u5efa100\u5468\u5e74\u3002<\/p>\n

\u539f\u6587\u4fe1\u606f\uff1aJi-Kun Li, Xing-Yu Chen, Yun-Long Guo, Xin-Chang Wang, Andrew C.-H. Sue, Xiao-Yu Cao, and Xiao-Ye Wang*, \u201cB,N-Embedded Double Hetero[7]helicenes with Strong Chiroptical Responses in the Visible Light Region\u201d, J. Am. Chem. Soc.<\/i><\/em>\u00a0<\/i><\/b><\/em><\/strong>2021<\/b><\/strong>, DOI: 10.1021\/jacs.1c09058.<\/p>\n

\u539f\u6587\u94fe\u63a5\uff1ahttps:\/\/pubs.acs.org\/doi\/10.1021\/jacs.1c09058<\/p>\n

\u4f5c\u8005\u7b80\u4ecb\uff1a<\/p>\n

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