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An organic salt compound 4-amino-3,5-dimethyl-1 H -pyrazole (ADMP) has been combined with citric acid and crystallised at room temperature, forming a new molecular salt 4-amino-3,5-dimethyl-1 H -pyrazolium citrate (ADMPCA) as a monohydrate. The compound was then structurally characterised by single-crystal X-ray diffraction (XRD), spectral analysis of FTIR, NMR and UV, and thermal studies. The structural analysis has shown that the ADMP molecules participate in the dominant hydrogen-bonding patterns forming a ladder-like structure  via  charge-assisted N + –H···O, O–H···O and N–H···O hydrogen bonds. The Hirshfeld surface analysis has been performed to understand the importance of intermolecular interactions in the stability of the salt structure. Theoretical studies were performed employing the DFT/B3LYP/6-311++G(d,p) level of theory to investigate Non-linear optical (NLO) behaviour, first-order hyperpolarisability, dipole moment and polarisability. The molecular properties, such as natural charge analysis and MESP analysis, were also explored in the present study.

Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1 H -pyrazolium citrate monohydrate salt