{"id":112983,"date":"2017-11-22T06:30:02","date_gmt":"2017-11-21T22:30:02","guid":{"rendered":"\/\/m.iemloyee.com\/?p=112983"},"modified":"2017-11-20T16:03:14","modified_gmt":"2017-11-20T08:03:14","slug":"%e5%86%af%e6%96%b0%e4%ba%aeangew-chem-int-ed-%ef%bc%9a%e6%96%b0%e5%9e%8b%e9%98%b3%e7%a6%bb%e5%ad%90%e6%b0%ae%e6%8e%ba%e6%9d%82%e7%ba%b3%e7%b1%b3%e7%9f%b3%e5%a2%a8%e7%83%af","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=112983","title":{"rendered":"\u51af\u65b0\u4eaeAngew. Chem. Int. Ed.\uff1a\u65b0\u578b\u9633\u79bb\u5b50\u6c2e\u63ba\u6742\u7eb3\u7c73\u77f3\u58a8\u70ef"},"content":{"rendered":"

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

\u6c2e\u63ba\u6742\u77f3\u58a8\u70ef\u7531\u4e8e\u5176\u5728\u50ac\u5316\u3001\u5149\u5b66\u548c\u7535\u5b66\u65b9\u9762\u7684\u4f18\u5f02\u6027\u80fd\uff0c\u5e7f\u6cdb\u5e94\u7528\u4e8e\u71c3\u6599\u7535\u6c60\u3001\u592a\u9633\u80fd\u7535\u6c60\u3001\u4f20\u611f\u5668\u548c\u6676\u4f53\u7ba1\u7b49\u9886\u57df\u3002\u81ea\u4e0b\u800c\u4e0a\u7684\u6709\u673a\u5408\u6210\u6280\u672f\u4f7f\u5f97\u5236\u5907\u51fa\u7279\u5b9a\u7ed3\u6784\u548c\u7269\u7406\u6027\u80fd\u7684\u6c2e\u63ba\u6742\u7eb3\u7c73\u77f3\u58a8\u70ef\u6210\u4e3a\u4e86\u53ef\u80fd\u3002\u7136\u800c\uff0c\u7531\u4e8e\u5408\u6210\u96be\u5ea6\u5927\uff0c\u542b\u6709\u5421\u5576\u548c\u5421\u54af\u6c2e\u539f\u5b50\u3001\u9633\u79bb\u5b50\u7684\u6c2e\u63ba\u6742\u7eb3\u7c73\u77f3\u58a8\u70ef\uff08CNDNs\uff09\u66f4\u4e3a\u7a00\u5c11\u3002\u8fd1\u65e5\uff0c\u6709\u5b66\u8005\u62a5\u9053\u4e86\u4e00\u79cd\u5177\u6709\u87ba\u65cb\u548c\u51f9\u578b\u7ed3\u6784\u7684CNDNs\u3002\u7eb3\u7c73\u77f3\u58a8\u70ef\u7684\u524d\u6cbf\u5206\u5b50\u8f68\u9053\u80fd\u91cf\u4f4e\uff0c\u6700\u4f4e\u672a\u5360\u5206\u5b50\u8f68\u9053\uff08LUMO\uff09\u7a33\u5b9a\uff0c\u4e0e\u5b83\u7684\u5168\u78b3\u7c7b\u4f3c\u7269\u76f8\u6bd4\uff0c\u7535\u5b50\u4eb2\u548c\u529b\u66f4\u9ad8\uff0c\u5149\u5b66\u80fd\u9699\u66f4\u4f4e\u3002<\/p>\n

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

\u8fd1\u65e5\uff0c\u5fb7\u56fd\u5fb7\u7d2f\u65af\u987f\u5de5\u4e1a\u5927\u5b66\u51af\u65b0\u4eae\u6559\u6388<\/strong> (\u901a\u8baf\u4f5c\u8005<\/strong>)\u56e2\u961f\u5728Angew. Chem. Int. Ed.<\/strong>\u4e0a\u53d1\u5e03\u4e86\u4e00\u7bc7\u5173\u4e8e\u6c2e\u63ba\u6742\u7eb3\u7c73\u77f3\u58a8\u70ef\u8d85\u5bfc\u6750\u6599\u7684\u6587\u7ae0\uff0c\u9898\u4e3a\u201cDisco\u00a0<\/strong>very of High-Temperature Superconductivity (Tc=5daK) in B-Doped Q-Carbogon<\/strong>\u201d\u3002 \u4f5c\u8005\u62a5\u9053\u4e86\u5177\u6709\u975e\u5e73\u9762\u51e0\u4f55\u7ed3\u6784\u548c\u8f74\u5411\u624b\u6027\u7684\u65b0\u578b\u9633\u79bb\u5b50\u6c2e\u63ba\u6742\u7eb3\u7c73\u77f3\u58a8\u70ef\uff08CNDNs\uff09\u7684\u8bbe\u8ba1\u4e0e\u5408\u6210\uff0c\u5e76\u901a\u8fc7\u5355\u6676X\u5c04\u7ebf\u5206\u6790\u63ed\u793a\u4e86\u5176\u87ba\u65cb\u548c\u51f9\u9677\u7ed3\u6784\u3002\u7814\u7a76\u7ed3\u679c\u8868\u660e\uff0c\u4e0e\u5b83\u4eec\u7684\u5168\u78b3\u7c7b\u4f3c\u7269\u76f8\u6bd4\uff0cCNDN\u7684\u524d\u6cbf\u8f68\u9053\u5728\u80fd\u91cf\u4e0a\u5904\u4e8e\u8f83\u4f4e\u4f4d\u7f6e\uff0c\u5177\u6709\u51cf\u5c0f\u7684\u5149\u80fd\u9699\u548c\u66f4\u597d\u7684\u7535\u5b50\u63a5\u53d7\u884c\u4e3a\u3002\u6b64\u5916\uff0c\u6839\u636e\u6c2e\u63ba\u6742\u5242\u7684\u6570\u91cf\uff0c\u8fd8\u539f\u65f6\u8fd8\u4f1a\u5f62\u6210\u4e2d\u6027\u81ea\u7531\u57fa\uff08\u4e00\u79cd\u6c2e\u63ba\u6742\u5242\uff09\u6216\u9633\u79bb\u5b50\u81ea\u7531\u57fa\uff08\u4e24\u79cd\u6c2e\u63ba\u6742\u5242\uff09\u3002<\/p>\n

\u3010\u56fe\u7247\u5bfc\u8bfb<\/strong>\u3011<\/p>\n

\u56fe1 \u9633\u79bb\u5b50\u6c2e\u63ba\u6742\u77f3\u58a8\u70ef\u6bb5\u7ed3\u6784<\/strong><\/p>\n

\"\"
\n (a<\/strong>) \u5e73\u9762Z\u5b57\u5f62\u7eb3\u7c73\u77f3\u58a8\u70ef\uff1b<\/p>\n

(b<\/strong>) \u5e73\u9762Armchair\u578b\u7eb3\u7c73\u77f3\u58a8\u70ef;<\/p>\n

(c<\/strong>) \u975e\u5e73\u9762\u51f9\u578b\u7eb3\u7c73\u77f3\u58a8\u70ef\uff1b<\/p>\n

(d<\/strong>) \u975e\u5e73\u9762\u87ba\u65cb\u578b\u7eb3\u7c73\u77f3\u58a8\u70ef\u3002<\/p>\n

\u56fe2 \u6837\u54c1\u7684\u7ed3\u6784\u793a\u610f\u56fe<\/strong><\/p>\n

\"\"
\n (a<\/strong>) (P)-1\u2009b+<\/sup> (\u5de6), (P)-1\u2009d+<\/sup> (\u4e2d)\u548c (P)-1\u2009e+<\/sup> (\u53f3)\u7684\u5206\u5b50\u7ed3\u6784;<\/p>\n

(b<\/strong>) (P,P)-3\u2009a2+<\/sup> (\u5de6), (P,P)-3\u2009b2+<\/sup> (\u4e2d)\u548c (P,M)-3\u2009c2+<\/sup> (\u53f3) \u7684\u5206\u5b50\u7ed3\u6784\uff1b<\/p>\n

\u56fe3 \u6837\u54c1\u5728B3LYP\/6-31G+(d)\u6c34\u5e73\u4e0a\u7684DFT\u8ba1\u7b97<\/strong><\/p>\n

\"\"<\/p>\n

\u4ece\u56fe\u4e2d\u89c2\u5bdf\u53ef\u77e5\uff0c3\u2009a2+<\/sup>\u4eceP\uff0cP\u5f02\u6784\u4f53\u8f6c\u53d8\u4e3aM\uff0cP\u5f02\u6784\u4f53\u3002\u6839\u636e\u8ba1\u7b97\u7ed3\u679c\u53ef\u77e5\uff0c\u521d\u59cb\u76843\u2009a\u2019 (\u6ca1\u6709\u53d6\u4ee3\u57fa)\u548c\u76f8\u5e94\u7684a\u201d(\u6ca1\u6709\u53d6\u4ee3\u57fa\u548c\u6c2e\u63ba\u6742) \u6709\u5229\u4e8e\u5b83\u4eecP\uff0cP\u548cM\uff0cM\u5f02\u6784\u4f53\u7684\u5f62\u6210\u3002<\/p>\n

\u56fe4 \u7d2b\u5916\u53ef\u89c1\u5438\u6536\u5149\u8c31\u548c\u5149\u81f4\u53d1\u5149\u5149\u8c31<\/strong><\/p>\n

\"\"<\/p>\n

(a<\/strong>) CH3<\/sub>CN(\u5de6\u4e0a)\u7684\u7d2b\u5916\u53ef\u89c1\u5438\u6536\u5149\u8c31\uff1b<\/p>\n

(b<\/strong>) CH3<\/sub>CN(\u53f3\u4e0a)\u7684\u8367\u5149\u5149\u8c31;<\/p>\n

(c<\/strong>) \u626b\u63cf\u901f\u7387\u4e3a0.05V\/s\u7684\u5faa\u73af\u4f0f\u5b89\u56fe\uff1b<\/p>\n

(d<\/strong>) \u626b\u63cf\u901f\u7387\u4e3a1.0V\/s\u7684\u5faa\u73af\u4f0f\u5b89\u56fe\u3002<\/p>\n

\u56fe5 \u6837\u54c1\u7684EPR\u548c\u7d2b\u5916-\u53ef\u89c1-\u8fd1\u7ea2\u5916\u5438\u6536\u5149\u8c31\u8868\u5f81<\/strong><\/p>\n

\"\"<\/p>\n

(a<\/strong>) \u57281c+<\/sup>\u7535\u5316\u5b66\u8fd8\u539f\u671f\u95f4\u6240\u6d4b\u91cf\u7684\u7d2b\u5916-\u53ef\u89c1-\u8fd1\u7ea2\u5916\u5438\u6536\u5149\u8c31\uff1b<\/p>\n

(b<\/strong>) \u6a21\u62df1c+<\/sup>\u8fd8\u539f\u5f62\u5f0f\u7684EPR\u8c31;<\/p>\n

(c<\/strong>) \u57283c2+<\/sup>\u6c27\u5316\u8fd8\u539f\u7b2c\u4e00\u6b65\u65f6\u6240\u6d4b\u5f97\u7684\u7d2b\u5916-\u53ef\u89c1-\u8fd1\u7ea2\u5916\u5438\u6536\u5149\u8c31\uff1b<\/p>\n

(d<\/strong>) \u6a21\u62df3c2+<\/sup>\u9633\u79bb\u5b50\u81ea\u7531\u57fa\u8fd8\u539f\u5f62\u5f0f\u7684EPR\u8c31\u3002<\/p>\n

\u56fe6 \u6839\u636eEPR\u6240\u5f97\u6837\u54c1\u7684\u8d85\u7cbe\u7ec6\u7ed3\u6784<\/strong><\/p>\n

\"\"<\/p>\n

(a<\/strong>) DFT\u8ba1\u7b971c+<\/sup>\u81ea\u7531\u57fa\u6240\u5f97\u7684\u81ea\u65cb\u5bc6\u5ea6\u5206\u5e03\u548c\u8d85\u7cbe\u7ec6\u7ed3\u5408\u5e38\u6570\uff1b<\/p>\n

(b<\/strong>) DFT\u8ba1\u7b973c2+<\/sup>\u81ea\u7531\u57fa\u6240\u5f97\u7684\u81ea\u65cb\u5bc6\u5ea6\u5206\u5e03\u548c\u8d85\u7cbe\u7ec6\u7ed3\u5408\u5e38\u6570;<\/p>\n

(c<\/strong>) \u539f\u4f4d\u751f\u6210\u7684\u4e2d\u6027\u81ea\u7531\u57fa\u548c\u9633\u79bb\u5b50\u81ea\u7531\u57fa\u3002<\/p>\n

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

\u8fd9\u7bc7\u6587\u7ae0\u4ecb\u7ecd\u4e86\u4e00\u79cd\u5177\u6709\u51f9\u578b\u548c\u87ba\u65cb\u578b\u7684\u65b0\u578bCNDN\uff0c\u5176\u5206\u5b50\u7ed3\u6784\u4e3a\u72ec\u7279\u7684\u8f74\u5411\u624b\u6027\u975e\u5e73\u9762\u7ed3\u6784\u3002\u7531\u4e8eCNDN\u8f83\u4f4e\u7684\u6700\u4f4e\u672a\u5360\u5206\u5b50\u8f68\u9053(LUMO)\u3001\u5149\u5b66\u80fd\u9699\u4ee5\u53ca\u51c6\u53ef\u9006\u7684\u7535\u5316\u5b66\u6027\u80fd\uff0c\u56e0\u800c\u53ef\u4ee5\u8868\u5f81\u5176\u8fd8\u539f\u7684\u81ea\u7531\u57fa\u548c\u9633\u79bb\u5b50\u81ea\u7531\u57fa\u3002\u65b0\u578bCNDN\u8868\u73b0\u51fa\u7684\u4f18\u5f02\u6027\u80fd\u4f7f\u5176\u5e94\u7528\u4e8e\u7535\u5b50\u6750\u6599\u6709\u7740\u826f\u597d\u7684\u524d\u666f\u3002\u6b64\u5916\uff0c\u9633\u79bb\u5b50\u6c2e\u63ba\u6742\u548c\u87ba\u65cb\u578b\u7eb3\u7c73\u7ed3\u6784\u7684\u6982\u5ff5\u4e3a\u79d1\u5b66\u5bb6\u4eec\u6b63\u5728\u8fdb\u884c\u7684\u6269\u5c55\u03c0\u4f53\u7cfb\u3001\u591a\u91cd\u63ba\u6742\u4e2d\u5fc3\u3001\u65b0\u578b\u975e\u5e73\u9762\u7ed3\u6784\uff0c\u751a\u81f3\u77f3\u58a8\u70ef\u7eb3\u7c73\u5e26CNDNs\u7684\u8bbe\u8ba1\u4e0e\u5408\u6210\u63d0\u4f9b\u4e86\u65b0\u601d\u8def\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5<\/strong>\uff1aCationic Nitrogen-Doped Helical Nanographenes <\/a>(Angew. Chem. Int. Ed.<\/strong>, 2017 , DOI: 10.1002\/anie.201707714\uff09<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u5b66\u672f\u7ec4jcfxs01\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u7f16\u8f91\u6574\u7406\u3002<\/p>\n

\u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\uff0c\u5982\u679c\u60a8\u5bf9\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u8fdb\u5c55\uff0c\u89e3\u8bfb\u9ad8\u6c34\u5e73\u6587\u7ae0\u6216\u662f\u8bc4\u8ff0\u884c\u4e1a\u6709\u5174\u8da3\uff0c\u70b9\u6211\u52a0\u5165\u7f16\u8f91\u90e8\u5927\u5bb6\u5ead<\/a>\u3002<\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com\u3002<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1aRDD-2011-CHERISH\uff0c\u4efb\u4e39\u4e39\uff0c\u6211\u4eec\u4f1a\u9080\u8bf7\u5404\u4f4d\u8001\u5e08\u52a0\u5165\u4e13\u5bb6\u7fa4\u3002<\/strong><\/p>\n

\u6750\u6599\u6d4b\u8bd5\u3001\u6570\u636e\u5206\u6790\uff0c\u4e0a\u6d4b\u8bd5\u8c37<\/a>\uff01<\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u6c2e\u63ba\u6742\u77f3\u58a8\u70ef\u7531\u4e8e\u5176\u5728\u50ac\u5316\u3001\u5149\u5b66\u548c\u7535\u5b66\u65b9\u9762\u7684\u4f18\u5f02\u6027\u80fd\uff0c\u5e7f\u6cdb\u5e94\u7528\u4e8e\u71c3\u6599\u7535\u6c60\u3001\u592a\u9633\u80fd\u7535\u6c60\u3001\u4f20\u611f\u5668\u548c\u6676\u4f53\u7ba1\u7b49\u9886\u57df\u3002\u81ea\u4e0b\u800c\u4e0a\u7684\u6709\u673a\u5408\u6210\u6280\u672f\u4f7f\u5f97\u5236\u5907\u51fa\u7279\u5b9a\u7ed3\u6784\u548c\u7269…<\/p>\n","protected":false},"author":4915,"featured_media":112985,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[46,42],"class_list":["post-112983","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-jiedu","tag-graphene","tag-gaofenzi"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/112983"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/4915"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=112983"}],"version-history":[{"count":8,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/112983\/revisions"}],"predecessor-version":[{"id":113055,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/112983\/revisions\/113055"}],"wp:featuredmedia":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/media\/112985"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=112983"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=112983"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=112983"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}