Using 2D NMR spectroscopy to examine exchange between selenium and selenium-sulfur dihalides

A Computational and Experimental Study of the Structures and Raman and 77Se NMR Spectra of SeX3+ and SeX2 (X = Cl, Br, I):  FT-Raman Spectrum of (SeI3)[AsF6]

The MP2, B3PW91, and PBE0 calculations produce reliable predictions of structural and spectroscopic properties for small selenium−halogen compounds. Calculated Raman frequencies and intensities agree well with experimental information. The calculated GIAO isotropic shielding tensors show good correlation with experimental chemical shifts and can be utilized in the spectroscopic assignment of novel selenium−halogen molecules.