【摘要】 采用DFT方法,在6-31G,6-31G(d),6-31+G(d),6-31++G(d,p)基组水平上,对肌醇与水分子之间的相互作用进行了研究,找到7种稳定结构:一种单氢键结构、五种双氢键结构和一种三氢键结构.在此基础上计算了络合物在不同基组水平上的相互作用能,并对其进行了基集超位误差(BSSE)校正和零点振动能(ZPVE)校正.此外,采用Onsager溶液反应场模型,在6-31+G(d)基组水平上,对络合物的构型及相互作用能进行研究,发现溶剂化使络合物的结构及相互作用能发生了改变.更多还原

【Abstract】 Density functional theory and four basis set(6-31G,6-31G(d),6-31+G(d),6-31++G(d,p)) have been used to study the hydrogen bonding of the complexes of inositol with water.Seven reasonable geometries of the complexes are found: one with triple-hydrogen bond,five with double-hydrogen bond and one with single-hydrogen bond.The optimized geometric parameters and interaction energies of complexes at different levels are estimated.The BSSE corrected energies and zero-point vibrational energies(ZPVE) are reported.Moreover,the Onsager reaction field model is used to study the hydrogen bond of the complexes in water solvent at B3LYP/6-31+G(d) level.The results indicate that the geometries and interaction energies of complexes in water solvent is different from those in gas phase.更多还原