Zheng, Wen-Rui published the artcileS=O homolytic bond dissociation enthalpies in sulfones: high-level ab initio and DFT study, Computed Properties of 636-73-7, the publication is Journal of Sulfur Chemistry (2012), 33(5), 541-559, database is CAplus.
The S=O bond dissociation enthalpies (BDE) of sulfone derivatives were calculated using high-level ab initio methods including G3, G3B3, CBS-Q, CBS-4M and MP2. Based on the comparison of these theor. values and exptl. ones, the performances of a number of d. functional theory methods were then assessed. It was found that the KMLYP method gave the lowest root mean square error. We, therefore, used this method to calculate the S=O BDEs of a number of substituted sulfones. The electronic effect of the substituents and the remote substituent effect of aryl-substituted sulfones on S=O BDEs were investigated. In addition, a MO anal. of typical mols. was conducted in order to investigate the electronic effect on S=O BDEs. We also predicted several S=O BDE values of heteroaromatic-substituted sulfones using the KMLYP method.
Journal of Sulfur Chemistry published new progress about 636-73-7. 636-73-7 belongs to pyridine-derivatives, auxiliary class Pyridine,Sulfonic acid, name is Pyridine-3-sulfonic acid, and the molecular formula is C15H24S, Computed Properties of 636-73-7.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem