Structural and Optical Properties of NLO Material: 4-Sulfamoylanilinium Dihydrogen Phosphate
FT-IR and FT-Raman spectra of 4-sulfamoylanilinium dihydrogen phosphate were recorded at room temperature and analyzed. The vibrational wavenumbers were also computed by using the HF and B3LYP methods invoking 6–311++G(d,p) basis set and compared with the experimental values. Also in this present work, the optimized molecular structure and calculated geometrical parameters of the title compound was compared with the previously published experimental (XRD) molecular structure and geometrical parameters. The Mulliken population analyzes were carried out for the optimized molecular geometry by HF and B3LYP methods. This study reiterate the intermolecular charge transfer occur between the ions. The electronic properties such as HOMO and LUMO energies were performed by HF and DFT/B3LYP level of theory. The narrow energy gap between HOMO and LUMO makes the molecule to be possibly biological/pharmaceutical active and the high chemical reactivity. The transparency of the crystal was analyzed by using the UV-Visible spectroscopy. The optical band of the title compound was found to as 5.57 eV. The large band gap and lower cut off wavelength at 223 nm confirms the suitability of the crystal for optical applications.
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Document Type: Research Article
Publication date: November 1, 2017
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