苯基亚磷酸甲酯的量化计算研究

Study on Characters of Methylphnylphosp-Hinate by Quantitave Calculation

摘要: 本文应用密度泛函理论的B3LYP方法，在6-31 + G(d, p)基组水平上对苯基亚磷酸甲酯分子进行了理论计算，得到了分子的稳定构型及其红外光谱。分析后发现，根据分子振动类型的不同可将红外光谱划分为(0~800) cm⁻¹、(800~3000) cm⁻¹和(3000~4000) cm⁻¹三个区域，由于存在简并和无红外活性的现象致使红外谱中实际谱线的数目小于简正振动的数目。

Abstract: The methyl phenylphosphinate is studied at the 6-31 + G(d, p) basis set level, using the B3LYP method of density functional theory, and the stable structure and its infra-red spectrum are gained. After researched, according to vibration modes, the infra-red spectrum of methyl phe-nylphosphinate mainly lies in three different regions: (0 - 800) cm⁻¹, (800 - 3000) cm−¹ and (3000 - 4000) cm⁻¹. Because there is degeneration and non-infrared activity appears in the spectrum, the practicable number of the spectral line is less than that of the normal modes.