L-Arginine Maleate (LArM) an efficient Non Linear optical (NLO) material was synthesized and grown by slow evaporation technique. Its crystal structure is solved by single crystal XRD using SHELXS-97. Density Functional Theory investigation of LArM molecular structure using Gaussian 03W is analysed and its interatomic distances and angles coincidence with experimental single crystal XRD parameters. The first order hyperpolarizability tensor of LArM is found to be as 6.30615227×10−30 esu. Second Harmonic generating (SHG) efficiency of the candidate material is 3.8 times greater than that of KDP.
