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Quantum Mechanical Studies on the Mode of Hydrogen Bonding, Stability and Molecular Conformations of Phenol-Water Complexes

机译：苯酚-水配合物氢键结合方式，稳定性和分子构象的量子力学研究

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It is experimentally well established that the phenolic systems such as phenol and diphenols undergo strong hydrogen bonding interaction with water molecule. But, the possible mode hydrogen bonding in phenol-water systems may be of different types. Although, the experimental methods are not always well enough to give the proper hydrogen bonding conformations in the phenol-water complexes. The hydrogen bonding ability in phenol-water systems can directly be influenced by changing the interacting sites in the given molecular systems, which could be investigated by theoretical studies. Generally, in phenol-water system, the hydrogen bonding is taking place through − OH group of phenol with water molecule, and this kind of interactions between phenol-water and diphenol-water complexes have been extensively investigated in electronic ground state by Quantum Mechanical MP4 calculations. It is also very important to study the stability of different phenol-water complexes and to find out the proper phenol-water complexes with minimized interaction energy. This study will also be helpful for understanding the effect of hydrogen bonding interaction in a better way on other aromatic systems.
机译：实验上已经很好地证明了酚类系统（例如苯酚和二酚）与水分子发生强烈的氢键相互作用。但是，苯酚-水系统中可能的氢键模式可能不同。虽然，实验方法并不总是足够好以在苯酚-水络合物中给出适当的氢键构象。通过改变给定分子系统中的相互作用部位，可以直接影响苯酚-水系统中的氢键合能力，这可以通过理论研究来研究。通常，在苯酚-水系统中，氢键是通过-发生的。通过Quantum Mechanical MP4计算，已经广泛研究了电子基态下苯酚与水分子的OH基团以及苯酚-水和二酚-水配合物之间的这种相互作用。研究不同的苯酚-水配合物的稳定性并找到相互作用能最小的合适的苯酚-水配合物也很重要。这项研究还将有助于更好地理解氢键相互作用对其他芳族体系的影响。

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