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.