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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insights into hydrogen bonding and stacking interactions in cellulose
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Insights into hydrogen bonding and stacking interactions in cellulose

机译：深入了解纤维素中的氢键和堆积相互作用

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In this quantum chemical study, we explore hydrogen bonding (H-bonding) and stacking interactions in different crystalline cellulose allomorphs; namely, cellulose I _β and cellulose III _I. We consider a model system representing a cellulose crystalline core made from six cellobiose units arranged in three layers with two chains per layer. We calculate the contributions of intrasheet and intersheet interactions to the structure and stability in both cellulose I _β and cellulose III _I crystalline cores. Reference structures for this study were generated from molecular dynamics simulations of water-solvated cellulose I _β and III _I fibrils. A systematic analysis of various conformations describing different mutual orientations of cellobiose units is performed using the hybrid density functional theory with the M06-2X with 6-31+G(d,p) basis sets. We dissect the nature of the forces that stabilize the cellulose I _β and cellulose III _I crystalline cores and quantify the relative strength of H-bonding and stacking interactions. Our calculations demonstrate that individual H-bonding interactions are stronger in cellulose I _β than in cellulose III _I; however, the total H-bonding contribution to stabilization is larger in cellulose III _I because of the highly cooperative nature of the H-bonding network. In addition, we observe a significant contribution from cooperative stacking interactions to the stabilization of cellulose I _β. The theory of atoms-in-molecules (AIM) has been employed to characterize and quantify these intermolecular interactions. AIM analyses highlight the role of nonconventional CH???O H-bonding in the cellulose assemblies. Finally, we calculate molecular electrostatic potential maps for the cellulose allomorphs that capture the differences in chemical reactivity of the systems considered in our study.
机译：在这项量子化学研究中，我们探索了氢键（H键）和不同晶体纤维素同种异形体中的堆积相互作用。即，纤维素I_β和纤维素III_I。我们考虑一个模型系统，该模型系统代表由六个纤维二糖单元组成的纤维素晶体核心，该纤维二糖单元排成三层，每层有两个链。我们计算了片内和片间相互作用对纤维素I_β和纤维素III _I结晶核的结构和稳定性的贡献。这项研究的参考结构是由水溶纤维素I_β和III _I原纤维的分子动力学模拟生成的。使用混合密度泛函理论和具有6-31 + G（d，p）基集的M06-2X，对描述纤维二糖单元不同相互取向的各种构象进行了系统分析。我们剖析了稳定纤维素I_β和纤维素III_I晶核的力的性质，并量化了H键和堆积相互作用的相对强度。我们的计算表明，纤维素I_β中的单个氢键相互作用比纤维素III _I中的更强。但是，由于氢键网络的高度协作性，纤维素III_I中对稳定作用的总氢键作用更大。此外，我们观察到合作堆垛相互作用对纤维素I_β的稳定有重要贡献。分子中的原子理论（AIM）已被用来表征和量化这些分子间的相互作用。 AIM分析突出了非常规CH 2 O H键在纤维素组件中的作用。最后，我们计算了纤维素同种异形体的分子静电势图，该图捕获了我们研究中所考虑的系统化学反应性的差异。

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