BONDING ABILITY OF SURFACE SITES ON SILICA AND THEIR EFFECT ON HYDROGEN-BONDS - A QUANTUM-CHEMICAL AND STATISTICAL THERMODYNAMIC TREATMENT
BONDING ABILITY OF SURFACE SITES ON SILICA AND THEIR EFFECT ON HYDROGEN-BONDS - A QUANTUM-CHEMICAL AND STATISTICAL THERMODYNAMIC TREATMENT
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DOI：
10.1021/j150626a022
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发表时间：
1981-01-01
影响因子：
--
通讯作者：
ZAHRADNIK, R
中科院分区：
文献类型：
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作者：
HOBZA, P;SAUER, J;ZAHRADNIK, R
·>·考虑20+ H20。事实证明，作为质子供体的硅烷醇基团是优选的吸附位点，并且能够扰乱水二聚体中的氢键。由于相互作用能和相互作用熵的共同作用，= Si-0-Si=位与水形成氢键的能力相对较低。这解释了微孔二氧化硅改性的疏水性。为了理解水在具有高密度= Si-OH基团的表面上的强吸附，我们考虑涉及两个氢键的表面络合物的形成。硅烷醇基团作为质子供体干扰水二聚体中氢键（模拟生物分子中的氢键）的能力与先前研究的麻醉剂分子的作用进行了比较。本文简要讨论了二氧化硅和麻醉剂的生物学反应不同的几个原因。
·>· 20+ H20 were considered. It turns out the silanol groups acting as proton donors are the preferred adsorption sites and are able to perturb the hydrogen bonds in waterdimers. The relatively low ability of= Si—0—Si= sites toform hydrogenbonds with water is due to both interaction energy and interaction entropy. This accounts for the hydrophobicity of microporous silica modifications. In order to understand the strong adsorption of water on surfaces with a high density of= Si—OH groups, we consider formation of surface complexes involving two hydrogen bonds. The ability of the silanol group, acting as a proton donor, to perturb the hydrogen bond in the water dimer (modeling the hydrogen bond in the biomolecules) has beencompared with the action of anesthetic molecules studied previously. Several reasons accounting for the different biological response of silica and anesthetic compounds have been briefly discussed.