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\"\"<\/p>\n

\u56fe<\/strong>2.<\/strong>\uff08a\uff09Biscyclen 1<\/strong>\u7684\u5316\u5b66\u7ed3\u6784\uff1b2Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u7684\uff08b\uff09 \u4fef\u89c6\u56fe\u548c\uff08c\uff09 \u4e3b\u89c6\u56fe\u3002\uff08d\uff09\u5728298K\u4e0b\uff0c\u5728DMSO-d6\u4e2d\u6d4b\u8bd5\u5f97\u5230\u76842Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u7684\u90e8\u52061<\/sup>H NMR\u6c22\u8c31\uff1b\uff08c\uff0cd\uff092Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u4e0aLi+<\/sup>\u6781\u5316\u6c34\u548c\u5421\u5576\u57fa\u5355\u5143\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u7684\u5206\u6790\u3002\u5728\uff08d\uff09\u4e2d\uff0c\u9ed1\u8272\u865a\u7ebf\u8868\u793a\u6c22\u952e\uff0c\u7eff\u8272\u865a\u7ebf\u8868\u793a\u786b\u952e\u3002<\/p>\n

\u4e3a\u4e86\u9a8c\u8bc1biscyclen 1<\/strong>\u4e2d\u5421\u5576\u6c2e\u539f\u5b50\u4e0e\u6355\u83b7\u7684\u6c34\u5206\u5b50\u4e2d\u6c27\u539f\u5b50\u4e4b\u95f4\u662f\u5426\u5b58\u5728\u786b\u952e\u76f8\u4e92\u4f5c\u7528\uff0c\u4f5c\u8005\u8fdb\u884c\u4e86\u4e00\u7cfb\u5217\u7406\u8bba\u8ba1\u7b97\u7814\u7a76\u3002\u9996\u5148\uff0c\u4ed6\u4eec\u4ee52Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u7684\u5355\u6676\u7ed3\u6784\u4fe1\u606f\u4e3a\u57fa\u7840\uff0c\u4f5c\u4e3a\u8ba1\u7b97\u7684\u8d77\u59cb\u5750\u6807\u3002\u901a\u8fc7\u5bf92Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u8fdb\u884cAIM\u5206\u6790\uff0c\u5e76\u7ed8\u5236\u4e86\u76f8\u5e94\u7684\u56fe\u8868\uff08\u56fe3a-b\uff09\u3002\u7814\u7a76\u8005\u8ba1\u7b97\u5f97\u5230\u4e86\u5206\u5b50\u4f53\u7cfb\u4e2d\u952e\u4e34\u754c\u70b9\uff08Bond Critical Point, BCP\uff09\u7684\u7535\u8377\u5bc6\u5ea6\uff08\u03c1\uff09\uff0c\u5176\u503c\u57280.0064-0.0065 a.u.\u7684\u8303\u56f4\u5185\uff0c\u8fd9\u4e00\u7ed3\u679c\u8868\u660ebiscyclen 1<\/strong>\u4e2d\u88ab\u6781\u5316\u7684\u6c34\u5206\u5b50\u6c27\u539f\u5b50\u4e0e\u5421\u5576\u5355\u5143\u4e2d\u5bcc\u7535\u5b50\u7684\u6c2e\u539f\u5b50\uff08N1\u2032\u548cN6\u2032\uff09\u4e4b\u95f4\uff0c\u786e\u5b9e\u5b58\u5728\u7740\u80fd\u91cf\u4e0a\u6709\u5229\u7684\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u3002\u6b64\u5916\uff0c\u6b63\u7684\u62c9\u666e\u62c9\u65af\u7535\u8377\u5bc6\u5ea6\uff08\u22072<\/sup>\u03c1\uff09\u8fdb\u4e00\u6b65\u8bc1\u5b9e\u4e86\u8fd9\u79cd\u76f8\u4e92\u4f5c\u7528\u7684\u5b58\u5728\uff0c\u4e3a\u7406\u89e3\u786b\u952e\u5728\u590d\u6742\u5206\u5b50\u7cfb\u7edf\u4e2d\u7684\u4f5c\u7528\u63d0\u4f9b\u4e86\u91cd\u8981\u7684\u7406\u8bba\u4f9d\u636e\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>3.<\/strong>\uff08a\uff09\u590d\u5408\u72692Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u7684AIM\u5206\u5b50\u56fe\uff1b\uff08b\uff09\u90e8\u5206Li+<\/sup>\u6781\u5316\u6c34\u548c2Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u4e2d\u76f8\u90bb\u56db\u4e2a\u5421\u5576\u5355\u5143\u5728BCP\uff08\u68d5\u8272\u70b9\uff09\u4e4b\u95f4\u7684\u952e\u4e34\u754c\u70b9\u56fe\uff1b\uff08c\uff09 \u8868\u793aHH2O<\/sub>\u00b7\u00b7\u00b7pyridinyl\u6c22\u952e\u548cOH2O<\/sub>\u00b7\u00b7\u00b7pyridinyl\u7684NCI\u8868\u9762\uff08\u22120.05\u81f30.05 a.u.\uff09\uff1b\uff08d\uff09 2Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u7684ELF\u5206\u5e03\uff1b\uff08e\uff0cf\uff092Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u4e0a\u6c34\u5206\u5b50\u4e2d\u6c27\u539f\u5b50\u7684\u03c3*\uff08OH\uff09\u53cd\u952e\u8f68\u9053\u4e0e\u5421\u5576N \u03c3\u5b64\u5bf9\u7535\u5b50\u5e03\u5c45\u56fe\u3002<\/p>\n

\"\"<\/p>\n

\u8868<\/strong>1. <\/strong>\u8ba1\u7b97\u5f97\u5230\u7684 2Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u5206\u5b50\u4e2d\u90e8\u5206\u952e\u4e34\u754c\u70b9\u7684\u6027\u8d28\uff08\u7535\u8377\u5bc6\u5ea6\uff08\u03c1\uff09\u4e0e\u62c9\u666e\u62c9\u65af\u7535\u8377\u5bc6\u5ea6\uff08\u22072<\/sup>\u03c1\uff09\uff08\u5355\u4f4d\uff1aa.u.)\uff09\uff09<\/p>\n

\u63a5\u7740\uff0c\u7814\u7a76\u56e2\u961f\u901a\u8fc7\u5bf92Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u590d\u5408\u7269\u8fdb\u884c\u975e\u5171\u4ef7\u4f5c\u7528\u5206\u6790\uff08NCI\uff09\u63ed\u793a\u4e86\u4e00\u9879\u6709\u8da3\u7684\u53d1\u73b0\uff1a\u5728\u5206\u6790\u56fe3c\u4e2d\uff0c\u88ab\u6781\u5316\u7684\u6c34\u5206\u5b50\u4e2d\u6c27\u539f\u5b50\u4e0e\u4e24\u4e2a\u5421\u5576\u6c2e\u539f\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u4ee5\u7eff\u8272\u5448\u73b0\uff08\u7eff\u8272\u4ee3\u8868\u5f31\u5438\u5f15\u4f5c\u7528\uff0c\u84dd\u8272\u5219\u4ee3\u8868\u5f3a\u5438\u5f15\u4f5c\u7528\uff09\uff0c\u8fd9\u8868\u660e\u5728\u88ab\u6781\u5316\u7684\u6c34\u5206\u5b50\u6c27\u539f\u5b50\u4e0e\u5421\u5576\u6c2e\u539f\u5b50\u4e4b\u95f4\u5b58\u5728\u7740\u5f31\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u6b64\u5916\uff0c\u901a\u8fc7\u7535\u5b50\u5b9a\u4f4d\u51fd\u6570\uff08ELF\uff09\u8ba1\u7b97\uff0c\u7814\u7a76\u56e2\u961f\u89c2\u5bdf\u5230\u4e24\u4e2a\u5421\u5576\u6c2e\u539f\u5b50\u7684\u7535\u5b50\u4e91\u6307\u5411\u6c34\u5206\u5b50\u4e2d\u6c27\u539f\u5b50\u7684\u03c3\u7a7a\u7a74\uff0c\u8fdb\u4e00\u6b65\u786e\u8ba4\u4e86\u4ee5\u6c27\u539f\u5b50\u4e3a\u4e2d\u5fc3\u7684N\u00b7\u00b7\u00b7Owater<\/sub>\u786b\u952e\u7684\u5f62\u6210\uff08\u5982\u56fe3d\u6240\u793a\uff09\u3002\u6b64\u5916\uff0c\u8fdb\u4e00\u6b65\u7684\u5206\u5b50\u9759\u7535\u52bf\uff08MEP\uff09\u5206\u6790\uff08\u56fe4a\uff09\u3001\u81ea\u7136\u952e\u8f68\u9053\uff08NBO\uff09\u5206\u6790\uff08\u56fe3e-f\uff09\u4ee5\u53ca\u7535\u8377\u5bc6\u5ea6\u5206\u6790\uff08\u56fe4b-c\uff09\u4e00\u81f4\u8bf4\u660e\uff1a\u57282Li+<\/sup>\u00b7H2<\/sub>O@biscyclen 1<\/strong>\u590d\u5408\u7269\u4e2d\u786e\u5b9e\u5b58\u5728\u4ee5\u6c27\u539f\u5b50\u4e3a\u4e2d\u5fc3\u7684\u786b\u952e\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>4.<\/strong>\uff08a\uff092\u4e2a\u5421\u5576\u5206\u5b50\u4e0eH2<\/sub>O\u00b72LiBr\u590d\u5408\u7269\u7684\u5206\u5b50\u9759\u7535\u52bf\u56fe\uff1b\uff08b\uff092\u7ef4\u548c\uff08c\uff093\u7ef4\u53d8\u5f62\u7535\u8377\u5bc6\u5ea6\u5206\u5e03\u56fe.<\/p>\n

\u6700\u540e\uff0c\u4f5c\u8005\u63d0\u51fa\u4e86\u4e00\u4e2a\u6709\u8da3\u7684\u5047\u8bbe\uff0c\u5373\u5728\u9ad8\u6d53\u5ea6\u76d0\u6eb6\u6db2\u4e2d\uff08\u5982\u6c34\u5408LiCl\uff09\u4e5f\u53ef\u80fd\u5b58\u5728\u4ee5\u6c34\u5206\u5b50\u4e2d\u6c27\u539f\u5b50\u4e3a\u4e2d\u5fc3\u7684\u786b\u952e\u3002\u4e3a\u4e86\u9a8c\u8bc1\u8fd9\u4e00\u5047\u8bbe\uff0c\u56e2\u961f\u9009\u62e9H2<\/sub>O\u00b7(LiCl)2<\/sub>\u7c07\u8fdb\u884c\u4e86\u4e00\u7cfb\u5217\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u8ba1\u7b97\uff0c\u5305\u62ec\u539fAIM\u5206\u6790\u3001\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u5206\u6790\uff08NCI\uff09\u3001\u7535\u5b50\u5b9a\u4f4d\u51fd\u6570\uff08ELF\uff09\u548c\u81ea\u7136\u952e\u8f68\u9053\uff08NBO\uff09\u7b49\u3002\u901a\u8fc7\u8fd9\u4e9b\u7cfb\u7edf\u7684\u7406\u8bba\u8ba1\u7b97\uff0c\u7814\u7a76\u56e2\u961f\u786e\u5b9e\u5728LiCl\u6c34\u5408\u7269\u4e2d\u89c2\u5bdf\u5230\u4e86\u4ee5\u6c27\u539f\u5b50\u4e3a\u4e2d\u5fc3\u7684\u786b\u952e\uff0c\u9a8c\u8bc1\u4e86\u4ed6\u4eec\u7684\u521d\u59cb\u731c\u60f3\u3002\u8fd9\u9879\u5206\u6790\u7684\u7ed3\u679c\u63ed\u793a\u4e86\u4e00\u4e2a\u91cd\u8981\u7684\u73b0\u8c61\uff1a\u5728\u81ea\u7136\u754c\u4e2d\uff0c\u5c24\u5176\u662f\u5728\u542b\u76d0\u7684\u6c34\u5408\u4f53\u7cfb\u4e2d\uff0c\u4ee5\u6c27\u539f\u5b50\u4e3a\u4e2d\u5fc3\u7684\u786b\u952e\u4e0d\u4ec5\u5b58\u5728\uff0c\u800c\u4e14\u53ef\u80fd\u662f\u4e00\u79cd\u666e\u904d\u73b0\u8c61\u3002\u8fd9\u4e00\u53d1\u73b0\u4e0d\u4ec5\u4e3a\u6211\u4eec\u63d0\u4f9b\u4e86\u5bf9\u786b\u952e\u6027\u8d28\u548c\u4f5c\u7528\u673a\u5236\u66f4\u6df1\u5165\u7684\u7406\u89e3\uff0c\u4e5f\u5f3a\u8c03\u4e86\u5728\u590d\u6742\u6eb6\u6db2\u4f53\u7cfb\u4e2d\u63a2\u7d22\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u7684\u91cd\u8981\u6027\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

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