精氨酸的密度泛函理论研究

Study on Characters of Arginine by Density Functional Theory

摘要: 本文采用密度泛函理论的方法在B3LYP/6-31G(d)水平上对精氨酸进行了研究，计算得到了精氨酸的稳定分子构型及其红外振动光谱，研究发现，根据分子振动类型的不同可将红外光谱划分为四个区域，其中在(0~800) cm⁻¹区域对应的分子的振动类型主要为各基团的整体转动或摆动；在(800~1500) cm⁻¹范围内谱峰所对应的分子振动模式主要是面外弯曲振动，在(1500~2800) cm⁻¹分子的振动类型主要是面内弯曲振动，在(2800~4000) cm⁻¹区域，分子的振动类型主要为各原子的伸缩振动。此外，在光谱中出现了无红外活性和简并的现象。

Abstract: In this paper, the arginine is studied at the 6-31G(d) basis set level, using the B3LYP method of density functional theory. Through calculation, the stable structure and its infrared spectrum are gained. The results show that the infrared vibration spectrum includes four regions on the base of molecular vibration type. The vibration type is the whole rotation or oscillation of group in the region of (0 - 800) cm⁻¹. In the region of (800 - 1500) cm⁻¹, the vibration type is main out-plane bending vibration, the out-plane bending vibration mode is the main vibration type in the region of (1500 - 2800) cm⁻¹, and in the region of (2800 - 4000) cm⁻¹, the vibration type is main stretching vibration mode. Besides, there are non-infrared and activity in the infra-red spectrum.