Experimental IR, Raman and ab initio molecular orbital study of the 4-methylbenzenesulfonate anion

Add time:09/05/2019    Source:sciencedirect.com

The 4-methylbenzenesulfonate (p-toluenesulfonate) anion was studied by ab initio quantum chemical methods, and the IR and Raman spectra of oxonium p-toluenesulfonate were recorded. The geometry of the anion was fully optimized at the HF SCF/3-21+G(d) level of theory. The theoretically predicted structure was in very good agreement with the crystallographic results. Harmonic vibrational analysis was performed for the optimized structure (at the same level of theory). The predicted harmonic vibrational frequencies based on the ab initio force field were shown to be very valuable for an accurate assignment of the internal vibrational modes of the anion in 4-methylbenzenesulfonate salts.

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