Physical Sciences and Mathematics Commons^™

An Assessment Of Computational Methods For Calculating Accurate Structures And Energies Of Bio-Relevant Polysulfur/Selenium-Containing Compounds, Sahar Nikoo, Paul Meister, John Hayward, James Gauld

Chemistry and Biochemistry Publications

The heavier chalcogens sulfur and selenium are important in organic and inorganic chemistry, and the role of such chalcogens in biological systems has recently gained more attention. Sulfur and, to a lesser extent selenium, are involved in diverse reactions from redox signaling to antioxidant activity and are considered essential nutrients. We investigated the ability of the DFT functionals (B3LYP, B3PW91, ωB97XD, M06-2X, and M08-HX) relative to electron correlation methods MP2 and QCISD to produce reliable and accurate structures as well as thermochemical data for sulfur/selenium-containing systems. Bond lengths, proton affinities (PA), gas phase basicities (GPB), chalcogen–chalcogen bond dissociation enthalpies (BDE), …