Theoretical and experimental evaluation of a new organic proton transfer crystal aminoguanidinium p-nitrobenzoate monohydrate for optical limiting applications

摘要

AbstractAminoguanidinium p-nitrobenzoate monohydrate (AGPNB), an organic third order nonlinear crystal, was successfully grown by the slow evaporation technique. Single crystal XRD analysis reveals that the grown crystal belongs to monoclinic system withP21/nspace group. FT-IR,1H and13C NMR spectroscopic studies were carried out to confirm the proton transfer. Optical and thermal suitability were assessed by UV-NIR and TG-DTA studies. Hirshfeld surface analysis predicts that the O?H/H?O interactions dominated over the crystal structure. Third order nonlinearity was studied by Z-scan analysis and it is found that AGPNB can be used as a reverse satuarble absorption (RSA) based optical limiter at 632.8?nm. Computational studies, such as geometry optimization, Natural bond orbital (NBO) analysis, Mulliken population analysis and Molecular electrostatic potential (MEP) were performed at B3LYP/6-311G(d,p) level of theory. The calculated first order hyperpolarizability of AGPNB is found to be 35 times that of urea.Graphical abstractDisplay OmittedHighlights?Third order nonlinear susceptibility was studied by Z-scan investigation.?First order hyperpolarizability is 35 times greater than that of urea.?The dominance of O?H/H?O interaction in the crystal structure was demonstrated by Hirshfeld surface analysis.]]>