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在CAM-B3LYP/6-31++G**水平,研究了气相中聚乙烯醇的几何结构和谱学性质,并进行概念密度泛函分析。不同聚合度的聚乙烯醇都形成链状结构,并且聚乙烯醇链上的羟基大致按照一上一下交替排布。随着聚合度的增加,聚乙烯醇的红外振动强度增强。概念密度泛函理论研究表明,随着n的增大,PVAn的硬度呈阶梯状降低,PVA1的硬度最大;综合χ和ω的值,PVA7的电负性和亲电指数均为最大。
At the level of CAM-B3LYP / 6-31 ++ G **, the geometrical structure and spectral properties of polyvinyl alcohol in the gas phase were studied and the concept of density functional analysis was carried out. Polyvinyl alcohol of different polymerization degree forms a chain structure, and the hydroxyl groups on the polyvinyl alcohol chain are arranged alternately one on the other. As the degree of polymerization increases, the infrared vibration intensity of polyvinyl alcohol increases. The results of concept density functional theory show that with the increase of n, the hardness of PVAn decreases in a stepwise manner, and the hardness of PVA1 is the highest. The values of the sum of χ and ω show that the electronegativity and electrophilicity index of PVA7 are the largest.