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In this work, the new organic-inorganic hybrid material 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate) (1-PPHS) have been investigated. Experimental and theoretical studies of 1-PPHS are presented. The IR spectrum has been recorded in the regions 4000-400 cm⁻¹. Optimized geometry, molecular properties, electronic structure and Vibrational spectra of 1-PPHS were calculated using B3LYP functional at 6–311++G(d,p) level of theory. The predicted geometrical parameters show very good correlations with the corresponding experimental ones. The complete vibrational assignments of expected 114 vibration modes for 1-PPHS were performed considering monodentate coordinations and C_2V symmetries for both HSO₄ groups. The harmonic force field and the scaled force constants for 1-PPHS at the same level of theory were also reported. The electronic absorption spectrum of the studied molecule was …