Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods
Keywords: p-Tosyl isocyanate; FTIR; FT Raman spectra; HF/DFT studies; Hyperpolarizability; HOMO–LUMO