{"id":31317,"date":"2020-04-14T08:10:23","date_gmt":"2020-04-14T00:10:23","guid":{"rendered":"\/\/www.gsbet888.com\/?p=31317"},"modified":"2020-04-13T20:06:57","modified_gmt":"2020-04-13T12:06:57","slug":"%e6%9c%89%e6%9c%ba%e5%8f%8d%e5%ba%94%e6%9c%ba%e7%90%86%e7%9a%84%e7%a0%94%e7%a9%b6%e6%96%b9%e6%b3%95%ef%bc%88%e4%ba%8c%ef%bc%89","status":"publish","type":"post","link":"\/\/www.gsbet888.com\/%e5%8c%96%e5%ad%a6%e6%9d%82%e8%ae%b0\/2020\/04\/%e6%9c%89%e6%9c%ba%e5%8f%8d%e5%ba%94%e6%9c%ba%e7%90%86%e7%9a%84%e7%a0%94%e7%a9%b6%e6%96%b9%e6%b3%95%ef%bc%88%e4%ba%8c%ef%bc%89.html","title":{"rendered":"\u6709\u673a\u53cd\u5e94\u673a\u7406\u7684\u7814\u7a76\u65b9\u6cd5\uff08\u4e8c\uff09"},"content":{"rendered":"

\u672c\u6587\u4f5c\u8005\uff1a\u77f3\u6cb9\u919a<\/p>\n

\u6709\u673a\u5316\u5b66\u662f\u4e00\u95e8\u65e2\u5145\u6ee1\u827a\u672f\u53c8\u5145\u6ee1\u79d1\u5b66\u7684\u57fa\u7840\u5b66\u79d1\uff0c\u517c\u5177\u827a\u672f\u6027\u548c\u79d1\u5b66\u6027\uff0c\u795e\u79d8\u800c\u5bcc\u6709\u9b45\u529b\u7684\u5b66\u79d1\u3002\u5728\u6211\u4eec\u7684\u8863\u98df\u4f4f\u884c\u4e2d\uff0c\u90fd\u5f71\u54cd\u8fd9\u6211\u4eec\u3002\u90a3\u4e00\u4e2a\u6709\u673a\u53cd\u5e94\u662f\u5982\u4f55\u53d1\u751f\u7684\u5462\uff0c\u4e2d\u95f4\u6709\u7ecf\u5386\u4e86\u54ea\u4e9b\u590d\u6742\u7684\u53d8\u5316\uff1f\u5e26\u7740\u8fd9\u4e9b\u7591\u95ee\uff0c\u5316\u5b66\u5bb6\u5f00\u59cb\u7814\u7a76\u53cd\u5e94\u8fc7\u7a0b\u4e2d\u7684\u53d8\u5316\uff0c\u5e76\u63d0\u51fa\u4e86\u6709\u673a\u53cd\u5e94\u673a\u7406\u7684\u6982\u5ff5\u30021903\u5e74\uff0c\u4e9a\u745f\u00b7\u62c9\u666e\u6c83\u65af\uff08Arthur J. Lapworth\uff09\u901a\u8fc7\u7814\u7a76\u5b89\u606f\u9999\u7f29\u5408\u53cd\u5e941,2<\/sup>\uff0c\u63d0\u51fa\u4e86\u7b2c\u4e00\u4e2a\u6709\u673a\u53cd\u5e94\u673a\u7406\u3002\u4e0a\u4e00\u671f\uff0c\u6211\u4eec\u4ecb\u7ecd\u4e86\u53cd\u5e94\u52a8\u529b\u5b66\u5206\u6790\u548cFTIR\u4e0eNMR\u6280\u672f\u5728\u6709\u673a\u53cd\u5e94\u673a\u7406\u4e2d\u7684\u5e94\u7528\u3002\u672c\u671f\u5c06\u5e26\u5927\u5bb6\u4e86\u89e3DFT\u8ba1\u7b97\uff08Figure 1\uff09\u548c\u81ea\u7531\u57fa\u68c0\u6d4b\u624b\u6bb5\u5e94\u7528\u4e8e\u6709\u673a\u53cd\u5e94\u673a\u7406\u7684\u7814\u7a76\u4e2d\u7684\u5b9e\u4f8b\u3002<\/p>\n

\"\"<\/a><\/p>\n

Figure 1 \u00a0DFT\u8ba1\u7b97<\/p>\n

1.<\/strong>\u5bc6\u5ea6\u6cdb\u51fd\u6570\uff08<\/strong>DFT<\/strong>\u8ba1\u7b97\uff09<\/strong><\/h4>\n

\u5316\u5b66\u662f\u4e00\u95e8\u65e2\u5145\u6ee1\u827a\u672f\u53c8\u5145\u6ee1\u79d1\u5b66\u7684\u57fa\u7840\u5b66\u79d1\uff0c\u517c\u5177\u827a\u672f\u6027\u548c\u79d1\u5b66\u6027\uff0c\u795e\u79d8\u800c\u5bcc\u6709\u9b45\u529b\u7684\u5b66\u79d1\u3002\u5728\u6211\u4eec\u7684\u8863\u98df\u4f4f\u884c\u4e2d\uff0c\u90fd\u5f71\u54cd\u8fd9\u6211\u4eec\u3002\u968f\u7740\u65f6\u4ee3\uff0c\u8ba1\u7b97\u673a\u6280\u672f\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u6570\u7406\u8bba\u7684\u6210\u719f\uff0c\u6211\u4eec\u7ffb\u5f00\u4e0d\u540c\u7684\u5316\u5b66\u76f8\u5173\u7684\u671f\u520a\u641c\u5bfb\u6587\u732e\u7684\u65f6\u5019\uff0c\u90fd\u4f1a\u53d1\u73b0DFT\u88ab\u7528\u6765\uff1a1)\u9884\u6d4b\u5206\u5b50\u7ed3\u6784\uff0c\u6307\u5bfc\u76ee\u6807\u5206\u5b50\u7684\u5408\u6210\uff1b2)\u5229\u7528\u8ba1\u7b97\u5316\u5b66\u6a21\u578b\u5b9e\u73b0\u5206\u5b50\u50ac\u5316\u5242\u4ece\u65e0\u5230\u6709\u7684\u8bbe\u8ba1\uff0c\u7cbe\u51c6\u5b9a\u5411\u5408\u6210\u5de5\u4e1a\u53cd\u5e94\u7684\u50ac\u5316\u5242\uff0c3) \u9884\u6d4b\u5316\u5b66\u53cd\u5e94\u7684\u8fc7\u6e21\u6001\u5e76\u63d0\u51fa\u53ef\u80fd\u7684\u53cd\u5e94\u673a\u7406\uff0c4\uff09\u6316\u6398\u4e00\u5207\u53ef\u80fd\u7684\u5316\u5b66\u4fe1\u606f\uff0c\u6765\u521b\u9020\u4e0b\u4e00\u4e2a\u7a81\u7834\u83b7\u795e\u5947\u7684\u6750\u6599\uff0c5\uff09\u7814\u7a76\u8868\u9762\u5316\u5b66\u8f6c\u5316\u6700\u6fc0\u52a8\u4eba\u5fc3\u7684\u65b9\u9762\u6765\u63ed\u793a\u50ac\u5316\u5faa\u73af\u7684\u771f\u5b9e\u52a8\u529b\u5b66\u7b49\u4f17\u591a\u65b9\u9762\u7684\u5e94\u7528\u3002\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u65b9\u6cd5\u5bf9\u5b9e\u9a8c\u7684\u6307\u5bfc\u6027\u8d8a\u6765\u8d8a\u9ad8\uff0c\u5176\u91cd\u8981\u6027\u5728\u8bfa\u5956\u4e2d\u4e5f\u6709\u5145\u5206\u4f53\u73b0\u3002\uff08Figure 2\uff09<\/p>\n

\"\"<\/a><\/p>\n

Figure 2 \u91cf\u5b50\u5316\u5b66\u4e0e\u8bfa\u8d1d\u5c14\u5316<\/p>\n

\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u4e3a\u7814\u7a76\u591a\u539f\u5b50\u4f53\u7cfb\u4e2d\u7684\u7535\u5b50\u57fa\u6001\u80fd\u91cf\u63d0\u4f9b\u4e86\u4e00\u4e2a\u901a\u7528\u7684\u6846\u67b6\u3002<\/p>\n

\u5176\u5386\u53f2\u53ef\u4ee5\u4e0a\u6eaf\u5230\u7531Thomas\u548cFermi \u57281920\u5e74\u4ee3\u53d1\u5c55\u7684Thomas-Fermi\u6a21\u578b\uff0cThomas-Fermi\u6a21\u578b\u662f\u5f88\u91cd\u8981\u7684\u7b2c\u4e00\u6b65\uff0c\u4f46\u662f\u7531\u4e8e\u6ca1\u6709\u8003\u8651Hartree-Fock\u7406\u8bba\u6307\u51fa\u7684\u539f\u5b50\u4ea4\u6362\u80fd\uff0cThomas-Fermi\u65b9\u7a0b\u7684\u7cbe\u5ea6\u53d7\u5230\u9650\u5236\u30021928\u5e74\u4fdd\u7f57\u00b7\u72c4\u62c9\u514b<\/a>\u5728\u8be5\u6a21\u578b\u57fa\u7840\u4e0a\u589e\u52a0\u4e86\u4e00\u4e2a\u4ea4\u6362\u80fd\u6cdb\u51fd\u9879\u3002Slater \u7528X\u0251\u6cd5\u8fdb\u4e00\u6b65\u9610\u8ff0\u4e86\u8fd9\u4e9b\u6784\u60f3\uff0c\u6700\u540e\uff0c\u76f4\u5230\u516d\u5341\u5e74\u4ee3\u4e2d\u671f\uff0cKohn\u53ca\u5176\u4ed6\u7814\u7a76\u4eba\u5458\u624d\u5171\u540c\u5960\u5b9a\u4e86\u73b0\u4ee3\u7406\u8bba\u7684\u57fa\u7840\uff08Ohenberg-Kohn\uff08HK\uff09\u53d8\u5206\u539f\u7406\u548cKohn-Sham\uff08KS\uff09\u65b9\u7a0b\uff09\uff08Figure 3\uff09\u3002\u81ea\u90a3\u65f6\u8d77\uff0c\u7279\u522b\u662f\u5728\u8fc7\u53bb\u7684\u4e8c\u5341\u5e74\u4e2d\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5728\u7535\u5b50\u7ed3\u6784\u95ee\u9898\u4e2d\u7684\u5e94\u7528\u6709\u4e86\u5f88\u5927\u5e45\u5ea6\u7684\u589e\u957f\u3002\u73b0\u5728\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5df2\u7ecf\u6210\u4e86\u7814\u7a76\u51dd\u805a\u6001\u4e0e\u590d\u6742\u5206\u5b50\u73af\u5883\u4e2d\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u57fa\u672c\u539f\u7406\u6700\u5e38\u7528\u7684\u65b9\u6cd5\u4e4b\u4e003-5<\/sup>\u3002\u76ee\u524d\uff0cDFT\u5728\u6784\u578b\u8ba1\u7b97\u3001\u7535\u5b50\u5206\u5e03\u3001\u7535\u8377\u5904\u7406\u7b49\u65b9\u9762\u6709\u7740\u8f83\u5e7f\u9614\u7684\u7528\u9014\u3002\u57fa\u4e8eDFT\u7684\u8f6f\u4ef6\u6709\uff1a\u5e94\u7528\u8f83\u5e7f\u7684\u662f\u5546\u4e1a\u8f6f\u4ef6VASP\u548cGaussian\uff0c\u4ee5\u53ca\u5f00\u6e90\u514d\u8d39\u7684Quantum ESPRESSO\uff1b\u5bb9\u6613\u4e0a\u624b\u7684\u662fMS\u7684\u96c6\u6210\u8f6f\u4ef6CASTEP\u548cdmol3\uff1b\u81f3\u4e8eSIESTA\uff08\u5b66\u9662\u7528\u6237\u5f00\u6e90\uff0c\u514d\u8d39\uff09\u3001pwscf\u7b49\u5219\u662f\u5404\u6709\u7279\u8272\u3002\u7136\u800c\u4e2d\u56fd\u7684\u7406\u8bba\u5316\u5b66\u8d77\u6b65\u4e8e1950\u5e74\uff0c\u662f\u7531\u5510\u6556\u5e86\u5148\u751f\u5f00\u521b\u7684\u3002\u4ece1950\u5e74\u5f00\u59cb\u5230\u73b0\u5728\uff0c\u56fd\u5185\u6d8c\u73b0\u4e86\u4e00\u6279\u8ba1\u7b97\u5316\u5b66\u65b9\u9762\u7684\u4e13\u5bb6\uff0c\u5b66\u79d1\u4e5f\u6709\u4e86\u957f\u8db3\u7684\u53d1\u5c55\uff0c\u4e3a\u4ee5\u540e\u56fd\u5bb6\u7406\u8bba\u5316\u5b66\u7684\u53d1\u5c55\u5960\u5b9a\u4e86\u957f\u8db3\u7684\u53d1\u5c55\u3002\u800cDFT\u8ba1\u7b97\u5728\u6211\u4eec\u6709\u673a\u5316\u5b66\u65b9\u6cd5\u5b66\u9886\u57df\u4e2d\u4e5f\u6709\u4e86\u957f\u8db3\u7684\u53d1\u5c55\uff0c\u5bf9\u4e8e\u6211\u4eec\u7406\u89e3\u53cd\u5e94\u673a\u7406\u548c\u52a8\u529b\u5b66\u7684\u53d1\u5c55\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u7406\u8bba\u57fa\u7840\u3002<\/p>\n

\"\"<\/a><\/p>\n

Figure 3 DFT\u53d1\u5c55\u5386\u53f2(\u56fe\u6765\u81ea\u79d1\u5854\u5b66\u672f)<\/p>\n

\u53bb\u5bf9\u79f0\u5316\u7b56\u7565\u53ef\u4ee5\u901a\u8fc7\u7b80\u5355\u6613\u5f97\u7684\u524d\u624b\u6027\u6216\u5185\u6d88\u65cb\u539f\u6599\u51fa\u53d1\uff0c\u901a\u8fc7\u63a7\u5236\u53cd\u5e94\u4f4d\u70b9\u6216\u8005\u4e2d\u5fc3\uff0c\u6765\u6784\u5efa\u5b63\u78b3\u624b\u6027\u4e2d\u5fc3\u3002\u5357\u65b9\u79d1\u6280\u5927\u5b66\u7684\u5218\u5fc3\u5143\u6559\u6388\u5229\u7528\u91d1\u5c5e\u50ac\u5316\u7684\u4e0d\u5bf9\u79f0\u81ea\u7531\u57fa\u5316\u5b66\u5f00\u5c55\u7cfb\u7edf\u6027\u7814\u7a76\u5de5\u4f5c6-9<\/sup>\u30022020\u5e74\u5728\u300aNature Catalysis\u300b\u53d1\u8868\u4e86\u9898\u4e3a\u201cCatalytic enantioselective desymmetrising functionalization of alkyl radicals via Cu(I)\/CPA cooperative catalysis\u201d\uff08 \u94dc\/\u624b\u6027\u78f7\u9178\u50ac\u5316\u7684\u70f7\u57fa\u81ea\u7531\u57fa\u7684\u4e0d\u5bf9\u79f0\u53bb\u5bf9\u79f0\u5316\u5b98\u80fd\u56e2\u5316\u53cd\u5e94<\/a>\uff09(doi: 10.1038\/s41929-020-0439-8 )\uff0c\u4f7f\u7528\u53bb\u5bf9\u79f0\u5316\u4e0d\u5bf9\u79f0\u81ea\u7531\u57fa1,2-\u6c27\u6c1f\u70f7\u57fa\u5316\u53cd\u5e94\uff0c\u5f97\u5230\u4e86\u5177\u6709\u591a\u4e2a\u624b\u6027\u4e2d\u5fc3\u7684\u56db\u6c22\u544b\u5583\u9aa8\u67b6\u5316\u5408\u7269\u3002\u8be5\u53cd\u5e94\u7684\u975e\u5bf9\u6620\u9009\u62e9\u6027\u548c\u5bf9\u6620\u9009\u62e9\u6027\uff0c\u540c\u65f6\u53cd\u5e94\u6761\u4ef6\u6e29\u548c\uff0c\u5e95\u7269\u9002\u7528\u8303\u56f4\u5e7f\u6cdb\u3002\uff08Scheme 2\uff09<\/p>\n

\"\"<\/a><\/p>\n

Scheme 2 \u94dc\/\u624b\u6027\u78f7\u9178\u50ac\u5316\u7684\u70f7\u57fa\u81ea\u7531\u57fa\u5b98\u80fd\u5316<\/p>\n

\u5218\u5fc3\u5143\u6559\u6388\u6388\u4e0e\u6d59\u6c5f\u5927\u5b66\u7684\u6d2a\u946b\u6559\u6388\u5408\u4f5c\uff0c\u4f7f\u7528DFT\u8ba1\u7b97\u6765\u5bf9\u94dc\/\u624b\u6027\u78f7\u9178\u50ac\u5316\u7684\u70f7\u57fa\u81ea\u7531\u57fa\u7684\u4e0d\u5bf9\u79f0\u53bb\u5bf9\u79f0\u5316\u5b98\u80fd\u56e2\u5316\u53cd\u5e94\u673a\u7406\u505a\u4e86\u6df1\u5165\u7684\u7814\u7a76\u3002\u5728DFT\u8ba1\u7b97\u4e4b\u524d\u4f5c\u8005\u7ed3\u5408\u524d\u4eba\u7684\u5de5\u4f5c\u548c\u81ea\u5df1\u89c1\u89e3\u9996\u5148\u5bf9\u9009\u62e9\u6027\u5f62\u6210C-O\u952e\u53ef\u80fd\u7684\u9014\u5f84\u8fdb\u884c\u4e86\u9884\u6d4b10-12<\/sup>\u3002\uff08scheme 3\uff09\u9014\u5f84A\u70f7\u57fa\u53d6\u4ee3\u7684\u81ea\u7531\u57fa\u76f4\u63a5\u653b\u51fbCu\u952e\u5408\u7684\u70f7\u6c27\u57fa\uff0c\u53cd\u5e94\u5176\u4ed6\u4e24\u4e2a\u9014\u5f84\u6d89\u53caSET\u8fc7\u7a0b\u7684\u78b3\u6b63\u79bb\u5b50\u4e2d\u95f4\u4f53\uff08\u9014\u5f84B\uff09\u6216\u81ea\u7531\u57fa\u6355\u83b7\u7684\u70f7\u57fa\u94dc\uff08III\uff09\u4e2d\u95f4\u4f53\uff0c\u7136\u540e\u8fdb\u884c\u8fd8\u539f\u6d88\u9664\u83b7\u5f97\u4ea7\u7269\uff08\u9014\u5f84C\uff09\u3002<\/p>\n

\"\"<\/a><\/p>\n

Figure 3 \u5bf9\u6620\u9009\u62e9\u5f62\u6210C–O\u952e\u7684\u9014\u5f84<\/p>\n

DFT\u8ba1\u7b97\u7684C-O\u952e\u5f62\u6210\u8fc7\u7a0b\u7684\u81ea\u7531\u80fd\u66f2\u7ebf\uff08Figure 4\uff09\u3002DFT\u8ba1\u7b97\u8868\u660e\uff1a\u4ece\u82c4\u57fa\u81ea\u7531\u57fa\u4e2d\u95f4\u4f53Int12\u7ed3\u5408Cu(II) –CPA\u7269\u79cdInt13\uff0c\u751f\u6210Cu\uff08III\uff09\u4e2d\u95f4\u4f53Int14\uff0c\u8be5\u4e2d\u95f4\u4f53\u662f\u7531Fig.3c\u4e2dpath C\u8def\u5f84\u63d0\u51fa\u7684Cu\uff08III\uff09\u7269\u79cd\u3002\u7531\u4e8e\u4e0e\u4e8c\u9187\u7684\u591a\u4e2a\u6c22\u952e\u76f8\u4e92\u4f5c\u7528\uff0c\u4f7f\u5f97Int14\u4e2dCPA\u9634\u79bb\u5b50\u5e76\u975e\u76f4\u63a5\u4e0eCu\u914d\u4f4d\u3002\u4eceInt14\u5f00\u59cb\uff0c\u6211\u4eec\u91c7\u53d6\u7ecf\u5178\u7684\u65b9\u6cd5\u53bb\u7814\u7a76C-O\u8fd8\u539f\u6d88\u9664\u7684\u8fc7\u6e21\u6001\uff0c\u5c3d\u7ba1\u4ed8\u51fa\u4e86\u5de8\u5927\u7684\u52aa\u529b\uff0c\u6211\u4eec\u4ecd\u65e0\u6cd5\u627e\u5230\u8fd9\u6837\u7684\u8fc7\u6e21\u6001\u3002\u53d6\u800c\u4ee3\u4e4b\u7684\u662f\u786e\u5b9a\u4e86\u4e00\u79cd\u975e\u5e38\u7b80\u4fbf\u7684\u9010\u6b65\u8fd8\u539f\u6d88\u9664\u7684\u9014\u5f84\u3002 Cu(III)\u4e2d\u95f4\u4f53Int14\u8fdb\u8fc7\u8fc7\u6e21\u6001TS15\u8fdb\u884cC–Cu\u952e\u7684\u88c2\u89e3\uff0c\u4ece\u800c\u751f\u6210\u82c4\u57fa\u9633\u79bb\u5b50\u7684Cu(I)\u4e2d\u95f4Int16\u3002\u4e2d\u95f4\u4f53Int16\u7684\u53d1\u73b0\u5bf9\u4e8e\u63d0\u51fa\u7684SET\u8fc7\u7a0b\uff08Fig.3c\uff0cpath B\uff09\u7684\u6709\u5f88\u5927\u7684\u4f5c\u7528\u3002\u968f\u540e\u901a\u8fc7\u8fc7\u6e21\u6001TS17\u5f62\u6210C–O\u952e\u4f1a\u4ea7\u751f\u53bb\u5bf9\u79f0\u5316\u4ea7\u7269\uff0c\u5e76\u9010\u6b65\u518d\u751fCu\uff08I\uff09\u50ac\u5316\u5242\u3002\u56e0\u6b64\uff0c\u6574\u4e2aC-O\u952e\u7684\u5f62\u6210\u662f\u4e00\u4e2a\u9010\u6b65\u8fc7\u7a0b\uff0c\u6d89\u53ca\u7684Cu\uff08III\uff09\u7269\u79cd\uff08Fig.3c\uff0cpath C\uff09\u548cCu\uff08I\uff09\u7269\u79cd\uff08Fig.3c\uff0c path B\uff09\u3002\u9664\u4e86Cu\uff08II\uff09\u7269\u79cdInt13\u4e4b\u5916\uff0cFigure 4\u4e2d\u7684\u542b\u94dc\u4e2d\u95f4\u4f53\u548c\u8fc7\u6e21\u6001\u5747\u4e3a\u5355\u7ebf\u6001\u7269\u79cd\u3002 Int16\u7684\u4e09\u91cd\u6001\u975e\u5e38\u4e0d\u5229\uff0c\u8fd9\u6392\u9664\u4e86\u6d89\u53ca\u81ea\u7531\u57fa\u53d6\u4ee3\u7684\u8def\u5f84\uff08Fig.3c\uff0cpath A\uff09<\/p>\n

\"\"<\/a><\/p>\n

Figure 4 DFT \u8ba1\u7b97C-O\u952e\u5f62\u6210\u8fc7\u7a0b\u7684\u81ea\u7531\u80fd\u66f2\u7ebf<\/p>\n

DFT\u8ba1\u7b97\u7684\u673a\u7406\u6a21\u578b\u4e3a\u7406\u89e3\u7acb\u4f53\u9009\u62e9\u6027\u7684\u56e0\u7d20\u5960\u5b9a\u4e86\u624e\u5b9e\u7684\u57fa\u784013-16<\/sup>\u3002C–O\u952e\u5f62\u6210\u8fc7\u6e21\u6001\u7684\u4f18\u5316\u7ed3\u6784\u548c\u80fd\u91cf\u5982Fig.5\u6240\u793a\u3002\u5bf9C-O\u952e\u5f62\u6210\u8fc7\u6e21\u6001\u8fdb\u884c\u4e86\u7684\u6784\u8c61\u641c\u7d22\u53d1\u73b0\uff0cTS17\u6bd4\u5176\u4ed6\u4e09\u4e2a\u8fc7\u6e21\u6001\uff08TS17-a\uff0cTS17-b\u548cTS17–c\uff09\u6700\u5c0f\u7684\u5c11\u4e8e3.5 kcal mol-1\uff0c\u8fd9\u4e0e\u5b9e\u9a8c\u4e2d\u4f18\u5f02\u7684\u5bf9\u6620\u9009\u62e9\u6027\u548c\u975e\u5bf9\u6620\u9009\u62e9\u6027\u662f\u4e00\u81f4\u7684\u3002\u5bf9\u6bd4TS17\u548cTS17–a\uff0c\u914d\u4f4d\u7684\u8def\u6613\u65af\u78b1\u548c\u5e95\u7269\u7684\u82ef\u57fa\u4e4b\u95f4\u7684\u03c0<\/em>–<\/em>\u03c0<\/em>\u5806\u79ef\u7684\u76f8\u4e92\u4f5c\u7528\u51b3\u5b9a\u4e86\u82c4\u57fa\u4f4d\u7f6e\u7684\u7acb\u4f53\u9009\u62e9\u6027\uff0c\u57fa\u4e8e\u76f8\u4e92\u4f5c\u7528\u7247\u6bb5\u7684\u8ba1\u7b97\u4ee5\u53caIGM\u5206\u6790\u786e\u8ba4\u8fd9\u79cd\u4e86\u03c0-\u03c0\u5806\u79ef\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u7531\u4e8e\u82ef\u57fa\u4f4d\u4e8e\u5421\u5576\u7684\u8fdc\u7aef\uff0cTS17-a\u4e2d\u5c31\u4e0d\u5b58\u5728\u4e0a\u9762\u6240\u8ff0\u7684\u7a33\u5b9a\u03c0-\u03c0\u5806\u79ef\u76f8\u4e92\u4f5c\u7528\u3002\u8def\u6613\u65af\u78b1\u5145\u5f53\u5c06CPA\u9634\u79bb\u5b50\u7684\u624b\u6027\u8f6c\u79fb\u81f3\u8fdc\u7aef\u82c4\u57fa\u7acb\u4f53\u4e2d\u5fc3\u7684\u6865\u6881\u4f5c\u7528\u3002\u7b2c\u4e8c\u4e2a\u7acb\u4f53\u9009\u62e9\u6027\u63a7\u5236\u56e0\u7d20\u662f\u4e8c\u9187\u7684\u6c22\u952e\u548cCPA\u9634\u79bb\u5b50\u4e4b\u95f4\u7684\u4f5c\u7528\u3002\u5728\u6700\u4f18\u7684\u8fc7\u6e21\u6001TS17\u4e2d\uff0c\u4e24\u4e2a\u7f9f\u7532\u57fa\u662f\u76f8\u5bf9\u7684\uff0c\u7531\u4e8e\u751f\u6210\u7684\u662f\u4e09\u7ea7\u7acb\u4f53\u4e2d\u5fc3\uff0cTS17-b\u548cTS17-c\u7684\u6784\u8c61\u4e0d\u5229\u4e8e\u8fd9\u4e24\u4e2a\u8fc7\u6e21\u72b6\u6001\u7684\u5f62\u6210\u3002<\/p>\n

\"\"<\/a><\/p>\n

Figure 5 C-O\u952e\u5f62\u6210\u8fc7\u6e21\u6001\u7684\u4f18\u5316\u7ed3\u6784\u548c\u80fd\u91cf<\/p>\n

\u5218\u5fc3\u5143\u6559\u6388\u6388\u4e0e\u6d59\u6c5f\u5927\u5b66\u7684\u6d2a\u946b\u6559\u6388\u5408\u4f5c\uff0c\u4f7f\u7528DFT\u8ba1\u7b97\u5bf9\u94dc\/\u624b\u6027\u78f7\u9178\u50ac\u5316\u7684\u70f7\u57fa\u81ea\u7531\u57fa\u7684\u4e0d\u5bf9\u79f0\u53bb\u5bf9\u79f0\u5316\u5b98\u80fd\u56e2\u5316\u53cd\u5e94\u673a\u7406\u505a\u4e86\u6df1\u5165\u7684\u7814\u7a76\u53d1\u73b0\u624b\u6027\u78f7\u9178\u8d1f\u79bb\u5b50\u4e0e\u5e95\u7269\u4e2d\u7684\u4e24\u4e2a\u7f9f\u57fa\u5f62\u6210\u7684\u6c22\u952e\u7f51\u7edc\u4ee5\u53ca\u975e\u624b\u6027\u5421\u5576\u914d\u4f53\u4e0e\u5e95\u7269\u4e0a\u7684\u82b3\u73af\u4e4b\u95f4\u7684\u03c0<\/em>–<\/em>\u03c0<\/em>\u76f8\u4e92\u4f5c\u7528\u5728\u4ea7\u7269\u7684\u7acb\u4f53\u9009\u62e9\u6027\u63a7\u5236\u4e2d\u8d77\u5230\u4e86\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/strong><\/p>\n

\u53c2\u8003\u6587\u732e<\/strong><\/h4>\n