Abstract: L-arginine phosphate monohydrate (LAP) crystal is a kind of semi-organic material with excellent nonlinear optical properties, which attracts much attention due to its special high laser damage threshold. Based on the successive discovery of its uniqueness and the interaction between guanidine and phosphate groups in LAP, it is a novel and reasonable way to explore the molecular specificity and the mechanism of crystal laser damage by studying the interaction between intramolecular groups. In this work, four related molecular models were established based on the group composition of LAP molecular. The structural optimization, theoretical vibrational spectra and the frontier molecular orbital analysis of four molecule models were investigated using M06-2X-D3/6-311++g(d,p) in Gaussian 16. The results show that there is a strong binding energy between L-arginine cation and phosphate anion in LAP, and the interaction between phosphate and guanidine in LAP could weaken the conformational flexibility of L-arginine molecular and distort the phosphorus-oxygen tetrahedron. Compared with water molecular, phosphate group can significantly reduce the molecular orbital energy gap of LAP, which is conducive to the intramolecular electron transfer. In addition, there are various electronic interactions between phosphate group with all groups of L-arginine molecular. The phosphate group have the electron-pushing effect on the N-H bond of amino group and guanidine group, and there is a stronger and more obvious interaction between phosphate and guanidine groups. Moreover, it also shows an electron-pulling effect on the carboxyl group. The study can established a good theoretical foundation for further understanding and studying the interaction between phosphate and guanidine groups.
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2020, Vol. 34 
