美托洛尔的密度泛函理论研究

Study on Density Functional Theory of Metoprolol

摘要: 本文应用密度泛函理论的B3LYP方法，在6-31G(d)基组水平上对美托洛尔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。研究发现根据分子振动类型的不同，美托洛尔的红外振动光谱主要分布在(0~1000) cm−1、(1000~1600) cm⁻¹、(1600~3000) cm⁻¹和(3000~4000) cm⁻¹四个区域。由于存在简并和无红外活性的现象，红外谱中实际谱线的数目小于实际简正振动的数目。

Abstract: The Metoprolol is studied at the 6-31G(d) 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 different types of vibration modes, the infra-red spectrum of methyl Metoprolol mainly lies in four different regions: (0 - 1000) cm⁻¹, (1000 - 1600) cm⁻¹, (1600 - 3000) cm⁻¹and (3000 - 4000) cm⁻¹. Because there are degeneracy and non-infrared activity in the spectrum, the practicable number of the spectral line is less than that of the normal vibration modes.