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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Carbohydrate-Aromatic Interactions: The Role of Curvature on XH· · ·π Interactions
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Carbohydrate-Aromatic Interactions: The Role of Curvature on XH· · ·π Interactions

机译：碳水化合物-芳香相互作用：曲率对XH···π相互作用的作用

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The interaction between the fragment of carbon nanotube (CNT) and carbohydrates has been investigated using MP2 and M05-2X methods using various basis sets in gas phase. Three carbohydrates, viz., β-Dglucose, β-D-galactose, and β-D-xylose with different degree of hydrophobic nature have been selected for this investigation. With a view to assess the effect of curvature on the interaction between the carbohydrates and CNT, calculations on intermolecular complexes comprising of coronene (COR) and carbohydrates have also been carried out in gas phase. Results obtained from electronic structure calculations combined with the Bader’s electron density analysis reveal that CH· · ·π interaction is the predominant one in the stabilization of the carbohydrate-CNT and carbohydrate-COR complexes. Furthermore, the importance of OH· · ·π and lone pair · · ·π (lp · · ·π) interactions are also evident from the results. The calculated BEs for the various carbohydrate-CNT and carbohydrate-COR complexes at M05-2X with dual basis set [aug-cc-pVTZ for carbohydrate + cc-pVTZ for both CNT and COR] vary from -2.52 to -5.14 and from -4.14 to -8.04 kcal/mol, respectively. The corresponding BEs obtained from MP2/6-311++G(d,p)//M05-2X/6-31+G(d,p) level of calculation range from -4.92 to -9.93 and from -6.75 to -12.53 kcal/mol. Close scrutiny of the energetics of all the complexes elucidate that the electron correlation energy (dispersion energy) significantly contribute to the stability of these complexes. It is found from the analysis of geometrical parameters and BEs that the interplay of orientation of the X-H (X ) C and O) bond to the π-surface is crucial for the recognition and further stabilization. Molecular electrostatic potential (MESP) isosurfaces of curved and planar surfaces have clearly provided the difference between the π-electron distributions. Evidences form the energy decomposition analysis elicit that the dispersive interaction plays a significant role in the overall stabilization of the complexes. And, it is possible to observe the delicate balance between the electrostatic interaction and the exchange-repulsion energy.
机译：碳纳米管（CNT）片段与碳水化合物之间的相互作用已通过MP2和M05-2X方法在气相中使用各种基集进行了研究。选择了三种具有不同疏水性质的碳水化合物，即β-D葡萄糖，β-D-半乳糖和β-D-木糖进行此项研究。为了评估曲率对碳水化合物与CNT之间的相互作用的影响，还已经在气相中进行了对包含二甲苯（COR）和碳水化合物的分子间复合物的计算。通过电子结构计算与Bader电子密度分析相结合的结果表明，CH···π相互作用是碳水化合物-CNT和碳水化合物-COR复合物稳定化的主要因素。此外，从结果还可以看出OH···π和孤对···π（lp···π）相互作用的重要性。 M05-2X上具有双基集[碳水化合物的aug-cc-pVTZ + CNT和COR的cc-pVTZ]的各种碳水化合物-CNT和碳水化合物-COR复合物的计算BEs在-2.52至-5.14和-分别为4.14至-8.04 kcal / mol。从MP2 / 6-311 ++ G（d，p）// M05-2X / 6-31 + G（d，p）计算级别获得的相应BE范围为-4.92至-9.93和-6.75至- 12.53 kcal / mol。对所有配合物的能量学进行仔细研究后发现，电子相关能（分散能）对这些配合物的稳定性起了重要作用。通过对几何参数和BE的分析发现，X-H（X）C和O）键与π表面的取向相互作用对识别和进一步稳定至关重要。曲面和平面的分子静电势（MESP）等值面清楚地提供了π电子分布之间的差异。能量分解分析的证据表明，分散相互作用在配合物的整体稳定性中起着重要作用。并且，可以观察到静电相互作用和交换排斥能量之间的精细平衡。

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