Abstract: Based on the importance of the interaction between phosphate and guanidine in crystal specificity and biochemical functions, phosphate bis-guanidinoacetate (PBGA) crystal containing the similar groups has attracted much attention. In this paper, four related molecular models (PBGA, PGA1, PGA2, BGA) were established based on the group composition of PBGA molecular, their structural optimization, the frontier molecular orbital analysis, dipole moment, polarizability and first-order hyperpolarizability were investigated by ab initio. The results show that the phosphate group could attract the guanidine end of charged guanidine acetate, which has changed its conformation and molecular orientation, and has also caused the symmetry deformation of the phosphorus-oxygen tetrahedron. The interaction between phosphate and guanidine could affect the LUMO energy level contributed by guanidine group, but the effect of charged guanidine acetate is greater, which could reduce the energy gap of PBGA molecular orbital, and increase the probability of intramolecular electron transition. The charged guanidine acetate has the greatest positive contribution on the dipole moment and the first-order hyperpolarizability while the phosphate group has a negative contribution. All groups have the positively contributed to the average polarizability. The static first-order hyperpolarizability of PBGA molecule is 1.717 24×10-30 esu, which is about 2.3 times of urea, indicating that PBGA crystal is a potential nonlinear optical material. In conclusion, this research can established a good theoretical foundation for further understanding and studying the interaction between phosphate and guanidine groups in crystal.
王磊, 王党会, 肖美霞. 磷酸双乙酸胍分子中基团间作用的量子化学从头算研究[J]. 材料导报, 2019, 33(20): 3508-3511.
WANG Lei, WANG Danghui, XIAO Meixia. Ab Initio Study on the Interaction Between Groups in Phosphate bis-Guanidinoacetate Molecule. Materials Reports, 2019, 33(20): 3508-3511.
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2019, Vol. 33 
