精氨酸的电子结构和光谱性质

精氨酸作为组成蛋白质的基本结构单元和重要的化工原料及其特殊的结构特点,一直是理论和实验研究的热点。采用精确的杂化密度泛函理论方法,结合四种不同Gaussian型基组优化了精氨酸的分子几何构型。在较高理论级别下,计算了分子的振动光谱和电子吸收光谱,计算结果与实验得到的紫外光谱相符合。该理论研究为精氨酸的进一步应用、分子设计、构效关系和化学反应规律的研究提供了理论参考。

study on electronic structures and spectroscopic properties of arginine

As a basic structural unit forming protein,and important raw materials in chemical engineering as well as due to its special structural characteristics,arginine has been a hot spot in experimental and theoretical studies.This paper introduces the use of the hybrid density functional theory（B3LYP） method,combined with four Gaussian basis sets to optimize structure of arginine.The paper proposes a higher theoretical level on which the calculation of molecular vibration spectra and electronic absorption spectra gives results consistent with those derived from the experimental UV spectrum.The present study provides theoretical references for further application of the arginine,molecular design,and investigation into the structure-activity relationships and the laws of chemical reactions.