Gas-phase Bronsted basicity (GB) and lithium cation basicity (LCB) for sulfuryl compounds have been measured using FT-ICR. In addition, GB, LCB, and sodium cation baicity (SCB) have been estimated form MO and DFT calculations for a family of nine sulfuryl compounds including sulfoxides, sulfones, sulfinate, sulfonate, sulfite, and sulfate. The newer DFT-hybrid methods, based upon B3PW91/6-31++G*, provided better correlation with experimental results than MP2 and HF methods.
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机译：硫代化合物的气相布朗斯台德碱度（GB）和锂阳离子碱度（LCB）已使用FT-ICR测量。此外，还通过MO和DFT计算对包括亚砜，砜，亚磺酸盐，磺酸盐，亚硫酸盐和硫酸盐在内的9种硫基化合物进行了MO和DFT计算，估算出GB，LCB和钠阳离子白度（SCB）。基于B3PW91 / 6-31 ++ G *的新型DFT混合方法比MP2和HF方法与实验结果具有更好的相关性。
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