Abstract:
Standard molar enthalpies of formation of the radical compounds (CH
3S, CH
3SH, CH
3SO, CH
3SO
2) have been studied by seven density functional theory methods with the (DZP++) basis set. By carefully choosing the isodesmic reactions, the BPW91 predicted values are (-23.56 kJ/mol) (CH
3S), 115.85 kJ/mol(CH
3SH), -106.16 kJ/mol (CH
3SO) and (-255.56 kJ/mol) (CH
3SO
2), respectively, which are in good agreement with the available experimental values. This shows that DFT method can provide good results using only a comparatively less amount of calculation and a modest size of basis sets. For some special case like that of (CH
3SO
2), the predicted result is even better than values provided by the more sophisticated CCSD(T)/CBS.