翻译，帮忙把这段话翻译成中文！！！必有重赏！！又追加分给的
\u7ffb\u8bd1\uff0c\u5e2e\u5fd9\u628a\u8fd9\u6bb5\u8bdd\u7ffb\u8bd1\u6210\u4e2d\u6587\uff01\uff01\uff01\u5fc5\u6709\u91cd\u8d4f\uff01\uff01\u53c8\u8ffd\u52a0\u5206\u7ed9\u7684For the binding energy of the HMB@[6]CPPA supramolecule, our DFT calculation gives 14.7 kcal/mol, which is in good agreement with the best estimate (14-19 kcal/mol) of Garcia Cuesta et al. Note that Garcia Cuesta et al. have also shown that popular density functionals, such as B3LYP, VSXC, B97-1, PBE, PW91, and HCTH, fail badly for the calculation of the supramolecular interactions in HMB@[6]CPPA. The guest molecule is bonded to the host through multiple CH-\u03c0 hydrogen bonds and mediumrange dispersion-like interactions.
\u6211\u4eec\u6839\u636e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97HMB@[6]CPPA\u8d85\u5206\u5b50\u7684\u7ed3\u5408\u80fd\u91cf\uff0c\u5f97\u5230\u7684\u7ed3\u679c\u662f14.7 \u5343\u5361/\u514b\u5206\u5b50\uff1b\u7b26\u5408\u52a0\u897f\u4e9a\u5e93\u65af\u8fbe\u7b49\u4eba\u7814\u7a76\u7684\u6700\u4f73\u4f30\u7b97\uff0814-19\u5343\u5361/\u514b\u5206\u5b50\uff09\u3002\u8981\u6ce8\u610f\u7684\u662f\u52a0\u897f\u4e9a\u7b49\u4eba\u4e5f\u8bc1\u660e\u8bb8\u591a\u6d41\u884c\u7684\u5bc6\u5ea6\u6cdb\u51fd\uff0c\u4f8b\u5982B3LYP\u3001VSXC\u3001B97-1\u3001PBE\u3001PW91\u53caHCTH\uff0c
\u7528\u4e8e\u5bf9HMB@[6]CPPA\u4e2d\u7684\u8d85\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u8ba1\u7b97\u975e\u5e38\u5931\u8d25\u3002\u5ba2\u4f53\u5206\u5b50\u4e0e\u4e3b\u4f53\u7684\u7ed3\u5408\u662f\u901a\u8fc7\u591a\u91cdCH-\u03c0\u6c22\u952e\u53ca\u4e2d\u7a0b\u5206\u6563\u5f0f\u7684\u76f8\u4e92\u4f5c\u7528\u3002
C70 has been compared to the (5,5) armchair nanotube, but due to their different curvature, the smallest intermolecular C-C distance in their complexes are 3.1 and 3.4 Å, respectively. The latter is closer to the intersheet spacing of 3.4 Å in graphite. However, the interaction between flat conjugated carbon rings or planar grapheme sheets represents a balance of medium-range dispersion-like correlation energy (\u03c0-\u03c0 stacking) and exchange repulsion, whereas concave-convex \u03c0-\u03c0 interactions can, in principle, also have a polar electrostatic component; in particular, it was argued that the interaction consists of a dispersion-like (correlation energy) part and a polar electrostatic part, with the latter arising from the interaction of the electron-rich concave surface with the relatively electron-poor convex surface.
C70\u4e0e\u7a7a\u5934\u7eb3\u7c73\u7ba1\u66fe\u88ab\u505a\u8fc7\u6bd4\u8f83\uff1b\u7136\u800c\u7531\u4e8e\u4e24\u8005\u7684\u5f2f\u66f2\u5ea6\u4e0d\u540c\uff0c\u4e24\u8005\u7edc\u5408\u7269\u4e2d\u7684\u5206\u5b50\u4e4b\u95f4C-C\u7684\u6700\u5c0f\u8ddd\u79bb\uff0cC70\u662f3.1Å, \u800c\u7eb3\u7c73\u7ba1\u662f3.4 Å\uff1b\u540e\u8005\u4e0e\u77f3\u58a8\u7247\u4e4b\u95f4\u76843.4 Å\u95f4\u8ddd\u6bd4\u8f83\u63a5\u8fd1\u3002\u4e0d\u8fc7\uff0c\u6241\u5e73\u7ed3\u5408\u7684\u78b3\u73af\u4e4b\u95f4\u6216\u5e73\u9762\u77f3\u58a8\u7247\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u4f53\u73b0\u4e86\u4e2d\u7a0b\u5206\u6563\u5f0f\u7684\u76f8\u5173\u80fd\u91cf\uff08\u03c0-\u03c0 \u5806\u53e0\uff09\u548c\u4ea4\u6362\u6392\u65a5\u7684\u4e00\u79cd\u5e73\u8861\uff0c\u7136\u800c\uff0c\u5728\u539f\u5219\u4e0a\uff0c\u51f9\u51f8\u03c0-\u03c0 \u76f8\u4e92\u4f5c\u7528\u4e5f\u80fd\u6709\u4e00\u4e2a\u6781\u6027\u9759\u7535\u7ec4\u4ef6\uff1b\u5c24\u5176\u662f\uff0c\u6709\u8bba\u70b9\u6307\u51fa\uff0c\u8be5\u76f8\u4e92\u4f5c\u7528\u662f\u7531\u5206\u6563\u5f0f\uff08\u76f8\u5173\u80fd\u91cf\uff09\u548c\u6781\u6027\u9759\u7535\u4e24\u90e8\u5206\u6240\u5f62\u6210\u7684\uff0c\u800c\u540e\u8005\u662f\u6765\u81ea\u5145\u6ee1\u7535\u5b50\u7684\u51f9\u9762\u4e0e\u76f8\u5bf9\u8f83\u5c11\u7535\u5b50\u7684\u51f8\u9762\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002
Although experiment6 and theory indicate that charge transfer is insignificant, so the supramolecular binding may be attributed to correlation energy, in particular to the same medium-range correlation energy that is responsible for nonpolar attractive van der Waals forces, it is important that a theoretical model is able to treat both dispersionlike and charge transfer interactions in a balanced way since some older functionals overestimate charge transfer interactions. The M06-2X functional has been well-validated for charge transfer interactions. Furthermore, with the new density functionals, the medium-range correlation effects responsible for attractive interactions between \u03c0 systems are included in the functional itself and do not have to be less reliably added on as a damped-dispersion molecular-mechanics-like term.
\u5c3d\u7ba1\u8bd5\u9a8c6\u4e0e\u7406\u8bba\u6307\u51fa\u7535\u8377\u8f6c\u79fb\u4e0d\u663e\u8457\uff0c\u8d85\u5206\u5b50\u7684\u7ed3\u5408\u4e5f\u8bb8\u5f52\u56e0\u4e8e\u76f8\u5173\u80fd\u91cf\uff0c\u5c24\u5176\u662f\u4ea7\u751f\u975e\u6781\u6027\u5438\u5f15\u8303\u5fb7\u534e\u4f5c\u7528\u529b\u7684\u76f8\u540c\u4e2d\u7a0b\u76f8\u5173\u80fd\u91cf\u3002\u9274\u4e8e\u6709\u4e9b\u65e7\u7684\u6cdb\u51fd\u5bf9\u7535\u8377\u8f6c\u79fb\u7684\u76f8\u4e92\u4f5c\u7528\u4f30\u8ba1\u8fc7\u9ad8\uff0c\u56e0\u6b64\u4e00\u4e2a\u7406\u8bba\u6a21\u5f0f\u5bf9\u5206\u6563\u5f0f\u53ca\u7535\u8377\u8f6c\u79fb\u4e24\u8005\u7684\u76f8\u4e92\u4f5c\u7528\u80fd\u591f\u4f53\u73b0\u5e73\u8861\u662f\u5f88\u91cd\u8981\u7684\u3002M06-2X\u6cdb\u51fd\u7684\u7535\u8377\u8f6c\u79fb\u76f8\u4e92\u4f5c\u7528\u5df2\u88ab\u5145\u5206\u9a8c\u8bc1\u3002\u53e6\u5916\uff0c\u5f62\u6210\u03c0\u7cfb\u7edf\u4e4b\u95f4\u76f8\u4e92\u5438\u5f15\u4f5c\u7528\u7684\u4e2d\u7a0b\u76f8\u5173\u6548\u5e94\uff0c\u5df2\u5305\u542b\u5728\u65b0\u7684\u5bc6\u5ea6\u6cdb\u51fd\u91cc\uff0c\u56e0\u6b64\u4e0d\u9700\u8981\u518d\u4f5c\u4e3a\u8870\u51cf\u5206\u6563\u5206\u5b50\u529b\u5b66\u7b49\u6761\u4ef6\u800c\u6dfb\u52a0\u3002
\u8981\u52a0\u5206\u54df\uff01\uff01
\u3010\u82f1\u8bed\u725b\u4eba\u56e2\u3011
\u5b9e\u9a8c\u91c7\u7528\u5b9e\u9a8c\u5ba4\u63d0\u4f9b\u7684\u4e09\u79cd\u5185\u751f\u771f\u83cc\u4f5c\u4e3a\u51fa\u53d1\u83cc\u79cd\uff0c\u7528\u7ea2\u85af\u57f9\u517b\u57fa\u8fdb\u884c\u53d1\u9175\u57f9\u517b\uff0c\u63a2\u7d22\u4e86\u4e0d\u540c\u57f9\u517b\u57fa\uff0c\u4e0d\u540c\u57f9\u517b\u65f6\u95f4\u5bf9\u771f\u83cc\u6cb9\u8102\u4ea7\u91cf\u7684\u5f71\u54cd\u3002\u57f9\u517b\u6db2\u914d\u597d\u540e\u7528\u6447\u5e8a\u57f9\u517b\u7bb1\u9707\u8361\u57f9\u517b\uff0c\u518d\u5230\u4e86\u57f9\u517b\u65f6\u95f4\u540e\u79bb\u5fc3\u57f9\u517b\u6db2\uff0c\u53d6\u83cc\u4e1d\uff0c\u7136\u540e\u5c06\u6e7f\u83cc\u4e1d\u5728\u70d8\u7bb1\u4e2d\u70d8\u5e72\uff0c\u5229\u7528\u5dee\u91cd\u6cd5\u6d4b\u5e72\u83cc\u4f53\u7684\u91cd\u91cf\uff0c\u8ba1\u7b97\u751f\u7269\u91cf\u3002\u5e72\u83cc\u4f53\u7528\u7d22\u6c0f\u63d0\u53d6\u6cd5\u63d0\u53d6\u6cb9\u8102\uff0c\u5229\u7528\u5dee\u91cd\u6cd5\u6d4b\u5b9a\u6cb9\u8102\u91cd\u91cf\uff0c\u7136\u540e\u8ba1\u7b97\u6cb9\u8102\u5f97\u7387\u3002\u7ecf\u8fc7\u5b9e\u9a8c\u786e\u5b9a\u4e86\u5728\u76f8\u540c\u57f9\u517b\u65f6\u95f4\u65f6CH031\u5728\u516d\u53f7\u57f9\u517b\u57fa\u4e0a\u7684\u57f9\u517b\u6548\u679c\u6700\u597d\uff0c\u6cb9\u8102\u5f97\u7387\u4e3a29.90%\uff1b\u800cCH03\u5728\u4e0d\u540c\u57f9\u517b\u65f6\u95f4\u57f9\u517b\u65f6\u57285\u53f7\u57f9\u517b\u57fa\u4e0a\u57f9\u517b5\u5929\u7684\u65f6\u5019\u6548\u679c\u6700\u597d\uff0c\u6cb9\u8102\u5f97\u7387\u4e3a8.020%\u3002\u5229\u7528\u6c14\u76f8\u8272\u8c31\u6cd5\u5206\u6790\u5fae\u751f\u7269\u6cb9\u8102\u7684\u4e3b\u8981\u7ec4\u6210\u6210\u5206\u5982\u4e0b
The experiment uses three kind of endogenous fungus achievement which the laboratory provides to embark the mold mushroom spawn, carries on the fermentation raise with the sweet potato culture medium, has explored the different culture medium, raises the time differently to the fungus fat output influence. After the nutrient fluid matches, shakes the raise with the table incubator, arrived at the raise time, after again the centrifugal nutrient fluid, takes the hypha, then dries the wet hypha in the drying oven, using difference heavy method measured that does the mycelium the weight, the computation biomass. Does the mycelium to withdraw the fat with the rope extraction process, the use difference heavy method determination fat weight, then computation fat rate. Had determined after the experiment when same raise time CH031 is best on six culture medium's raise effects, the fat rate is 29.90%; But CH03 in different raise time raise time raises 5 day-long time effect on 5 culture medium to be best, the fat rate is 8.020%. Is as follows using the gas phase chromatography analysis microorganism fat's main component
表1显示了C60的@ [6]新闻出版署复杂的结合能比HMB的@ [6]新闻出版署大得多。这也与川濑等al.10，11个实验协议，了解不同的性质，我们绘制在图2中的超分子静电势计算在M06-2X/6-31十G的（d，P）的水平。图2显示，有一个重叠的电子C60与[6]新闻出版署密度，但没有明显的重叠HMB的@ [6]新闻出版署发生。
主人通过多种CH-π氢债券和mediumrange dispersion-like之间的相互作用。我们有shown20,大多数以前的泛函上存在问题来描述这种noncovalent之间的相互作用。新一代的能力M06-2X功能和它的原型,M05-2X功能,为治疗中程相关能源及它对nonbonded相互作用、20、21、quantitatively18 -一种新的实用的开放获取途径的理解和详细的信息
超分子化学。
表1数据说明:绑定的精力C60@[6]CPPA复杂的多比HMB@[6]CPPA。这也是同意的试验中,al.10 Kawase等,11自然的理解的差异,我们绘制在图2超分子静电潜在的计算M06-2X / 6-31 +克(d,p)水平。图2所示的重叠,电子密度及之间[6]CPPA,但没有明显重叠的发生有HMB@[6]CPPA
在线翻的
这种专业翻译是超难的。另外，开头第一句不完整…
the host through multiple CH-π hydrogen bonds and medium range dispersion-like interactions. We have shown20 that most of the previous functionals are problematic for describing this kind of noncovalent interactions. The ability of the new-generation M06-2X functional and its prototype, the M05-2X functional, to treat medium-range correlation energy and its effect on nonbonded interactions quantitatively18,20,21,26-30 open a new practical avenue for obtaining detailed information about and understanding of
supramolecular chemistry.
通过多重CH-π氢键及中程分散式的相互作用，使宿主…………
我们已展示20大多数以前用于阐释这种非共价作用的泛函是有问题的。新一代的M06-2X泛函以及它的原型M05-2X泛函，由于能够处理中程相关能量及对不成键相互作用的定量影响18,20,21,26-30，为采集与了解超分子化学的详细信息打开了崭新的实用途径。
Table 1 shows that the binding energy for the C60@[6]CPPA complex is much greater than that of HMB@[6]CPPA. This is also in agreement with the experiments of Kawase et al.10,11 To understand the nature of the difference, we plotted in Figure 2 the supramolecular electrostatic potential calculated at the M06-2X/6-31+G(d,p) level. Figure 2 shows that there is an overlap of electron density between C60 and [6]CPPA, but no significant overlap occurs for HMB@[6]CPPA.
表格1显示C60@[6]CPPA复合物的结合能要强于HMB@[6]CPPA。这也与川濑等人10,11的实验结果一致。为了了解两者区别的性质，我们在M06-2X/6-31+G(d,p)水平的超分子静电电位进行计算并绘制于图示2。图2显示在C60和[6]CPPA之间的电子密度出现一个重叠，但在HMB@[6]CPPA却没有出现显著的重叠。
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