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% Fukui % DFT sKR nemaIn the present work, we have analyzed the chemical reactivity of cimetidine   A, C and D in different solvents; through the evaluation of global and local   DFT reactivity descriptors. In the gas, MeOH and EtOH phases, cimetidine A, C   and D exhibit energy differences of 3-11 kcal mol-1. But, in the aqueous   phase, cimetidine A and D are approximately isoenergetic. The values of the   hardness indicate that cimetidine A, C and D are more reactive in the   presence of a solvent than in the gas phase. Also, our results suggest that   CimC and CimD are better nucleophiles that CimA. The Fukui Function values   suggest that the more reactive sites of CimA are not modified in the   different solvents. In the case of CimC, the more reactive sites to   electrophilic and free radical attacks are located on the thioether sulfur.   For CimD, the number and place of the electrophilic and free radical sites   are independent of the solvent

A DFT study of the chemical reactivity of cimetidine A, C and D in the gas, H2O, MeOH and EtOH solvents