{"id":89709,"date":"2017-07-08T06:30:15","date_gmt":"2017-07-07T22:30:15","guid":{"rendered":"\/\/m.iemloyee.com\/?p=89709"},"modified":"2017-07-07T13:22:31","modified_gmt":"2017-07-07T05:22:31","slug":"angew-chem-int-ed-%ef%bc%9a%e9%93%91%e5%82%ac%e5%8c%96%e4%b8%8d%e5%af%b9%e7%a7%b0%e6%b0%a2%e5%8c%96%e8%bf%87%e7%a8%8b%e4%b8%ad%e5%af%b9%e6%98%a0%e9%80%89%e6%8b%a9%e6%80%a7%e7%9a%84%e8%87%aa","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=89709","title":{"rendered":"Angew. Chem. Int. Ed.\uff1a\u94d1\u50ac\u5316\u4e0d\u5bf9\u79f0\u6c22\u5316\u8fc7\u7a0b\u4e2d\u5bf9\u6620\u9009\u62e9\u6027\u7684\u81ea\u52a8\u91cf\u5b50\u529b\u5b66\u9884\u6d4b"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

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\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\u8fd1\u65e5\uff0c\u5fb7\u514b\u8428\u65af<\/strong>A&M<\/strong>\u5927\u5b66\u3001\u4f50\u6cbb\u4e9a\u5927\u5b66\u7684<\/strong>Steven E. Wheeler<\/strong>\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u5728Angew. Chem. Int. Ed.<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201cAutomated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation<\/strong>\u201d\u7684\u6587\u7ae0\u3002\u5728\u8fd9\u7bc7\u6587\u7ae0\u4e2d\uff0c\u4f5c\u8005\u63cf\u8ff0\u4e86\u4e00\u79cd\u8ba1\u7b97\u5de5\u5177\u5305\uff08AARON\uff1a\u4e00\u79cd\u7528\u4e8e\u65b0\u578b\u50ac\u5316\u5242\u7684\u81ea\u52a8\u5316\u53cd\u5e94\u4f18\u5316\u5668\uff09\uff0c\u5b83\u4ee5\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u4e3a\u57fa\u7840\u7b5b\u9009\u8fc7\u6e21\u91d1\u5c5e\u50ac\u5316\u53cd\u5e94\u7684\u624b\u6027\u914d\u4f53\u3002\u8fd9\u4e9b\u53cd\u5e94\u90fd\u5177\u6709\u660e\u786e\u7684\u53cd\u5e94\u673a\u7406\uff0c\u800c\u4e0d\u5b58\u5728\u591a\u4e2a\u7acb\u4f53\u63a7\u5236\u8fc7\u6e21\u72b6\u6001\u3002\u4e0a\u8ff0\u7684\u8fd9\u79cd\u8ba1\u7b97\u5de5\u5177\u5305\u88ab\u7528\u6765\u8868\u5f81(E)-\u03b2-\u82b3\u57fa-N-\u4e59\u9170\u57fa\u9170\u80fa\uff08\u542b\u65b0\u578bC2<\/sub>\u5bf9\u79f0\u78f7\u914d\u4f53\uff09\u7684Rh\u50ac\u5316\u4e0d\u5bf9\u79f0\u6c22\u5316\u8fc7\u7a0b\u3002<\/p>\n

\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n

\u56fe\u4e00\uff1a(<\/strong>E<\/strong>)<\/strong>-\u03b2<\/strong>–<\/strong>\u82b3\u57fa<\/strong>-N-<\/strong>\u4e59\u9170\u57fa\u9170\u80fa<\/strong><\/p>\n

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

Tang\u7b49\u63d0\u51fa\u4e86\u5f00\u53d1C2<\/sub>\u5bf9\u79f0\u78f7\u914d\u4f53\u7684\u65b0\u65b9\u6cd5\uff0c\u5982WingPhos\uff08\u4e0a\u56fe\u6240\u793a\uff09\u3002\u4e0e\u666e\u901a\u7684\u914d\u4f53\u5982BINAP\u548cJosiphos\u76f8\u6bd4\uff0cWingPhos\u5728(E)-\u03b2-\u82b3\u57fa-N-\u4e59\u9170\u57fa\u9170\u80fa\u7684Rh\u50ac\u5316\u4e0d\u5bf9\u79f0\u6c22\u5316\u53cd\u5e94\u4e2d\u5177\u6709\u9ad8\u7acb\u4f53\u9009\u62e9\u6027\u3002<\/p>\n

\u56fe\u4e8c\uff1a\u6c22\u5316\u7269\u8f6c\u79fb\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u51fa\u73b0\u7684<\/strong>TS<\/strong>\u7ed3\u6784<\/strong><\/p>\n

\"\"<\/p>\n

\u7b2c\u4e00\u7c7b\uff08TS1\uff09\u548c\u7b2c\u4e8c\u7c7b\uff08TS2\uff09\u6c22\u5316\u7269\u8f6c\u79fb\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u5b58\u5728\u7684TS\u7ed3\u6784\u3002\u5bf9\u4e8eTS2\uff0c\u793a\u51fa\u4e86\u9884\u5148\u52a0\u5165\u7684\u6c22\uff0c\u4ee5\u7c97\u4f53H\u8868\u793a\u3002<\/p>\n

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\"\"<\/p>\n

(a) \u6c22\u8f6c\u79fbTS\u7ed3\u6784\u548c\u76f8\u5173\u4e2d\u95f4\u4f53\u7684\u81ea\u7531\u80fd\uff08\u4e0e\u5206\u79bb\u7684\u53cd\u5e94\u7269\u548c\u50ac\u5316\u5242\u6709\u5173\uff09\u3002<\/p>\n

(b) TS\u7ed3\u6784\u7684\u5173\u952e\u90e8\u5206\u3002\u5bf9\u4e8eTS1\u03b21(S)\uff0c\u63d2\u56fe\u7a81\u51fa\u5c55\u793a\u4e86TS\u4e2d\u7684\u7a7a\u95f4\u51b2\u7a81\u3002 \u4e3a\u4e86\u6e05\u695a\u8d77\u89c1\uff0c\u5df2\u53bb\u9664\u6c22\u539f\u5b50\u3002<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

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\u6587\u732e\u94fe\u63a5\uff1aAutomated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation<\/a>\uff08Angew. Chem. Int. Ed. 2017\uff0cDOI: 10.1002\/anie.201704663\uff09<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u8ba1\u7b97\u6750\u6599\u7ec4daoke\u3010\u90ed\u9633\u3011\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n

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\u4eea\u5668\u8bbe\u5907\u3001\u8bd5\u5242\u8017\u6750\u3001\u6750\u6599\u6d4b\u8bd5\u3001\u6570\u636e\u5206\u6790\uff0c\u4e0a\u6d4b\u8bd5\u8c37!<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

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