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首页> 外文期刊>Journal of theoretical & computational chemistry >DFT study of the protonation and deprotonation enthalpies of benzoxazole, 1,2-benzisoxazole and 2,1-benzisoxazole and implications for the structures and energies of their adducts with explicit water molecules
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DFT study of the protonation and deprotonation enthalpies of benzoxazole, 1,2-benzisoxazole and 2,1-benzisoxazole and implications for the structures and energies of their adducts with explicit water molecules

机译：DFT研究苯并恶唑，1,2-苯并恶唑和2,1-苯并恶唑的质子化和去质子化焓及其对显式水分子加合物的结构和能量的影响

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摘要

Benzoxazole, 1,2-benzisoxazole and 2,1-benzisoxazole are biologically active molecules with potential applications in drug design. Their interaction with aqueous medium in biological systems may be simulated by considering their interaction with explicit water molecules. Such studies provide information on the structures, energies and type of interactions stabilizing the resulting geometric systems. The objective of the current study was to utilize theoretical approaches to investigate the structures, stabilization energy and binding energy of benzoxazole-water, 1,2-benzisoxazole-water and 2,1-benzisoxazole-water complexes. The calculations were performed utilizing the density functional theory (DFT)/M06-2X/6-311 ++ G(d,p) method and the DFT/ωB97XD method with both the 6-311 ++ G(d,p) and the aug-cc-pVDZ basis sets. The results suggest that the stability of the different clusters depends on interrelated factors including the rings formed by intermolecular hydrogen bonds and the proton affinity (PA) or acidity of the atoms forming the intermolecular hydrogen bonds with the water molecules. A comparison across methods indicates that the results follow similar trends with different methods.
机译：苯并恶唑，1,2-苯并恶唑和2,1-苯并恶唑是具有生物活性的分子，在药物设计中具有潜在的应用前景。通过考虑它们与显性水分子的相互作用，可以模拟它们与生物系统中的水介质的相互作用。这样的研究提供了有关稳定所形成的几何系统的相互作用的结构，能量和类型的信息。本研究的目的是利用理论方法研究苯并恶唑-水，1,2-苯并恶唑-水和2,1-苯并恶唑-水配合物的结构，稳定能和结合能。使用密度泛函理论（DFT）/ M06-2X / 6-311 ++ G（d，p）方法和DFT /ωB97XD方法（6-311 ++ G（d，p）和aug-cc-pVDZ基本集。结果表明，不同簇的稳定性取决于相关因素，包括由分子间氢键形成的环以及与水分子形成分子间氢键的原子的质子亲和力（PA）或酸度。各种方法的比较表明，不同方法的结果遵循相似的趋势。

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