01693nas a2200193   4500008004100000022001400041245009600055210006900151260007100220300001400291490000800305520097000313100001901283700001601302700002101318700002101339700001601360856012301376       2007                        eng d  a1089-563900aDeprotonation of 1,2-dialkylpyridinium ions: a DFT study of reactivity and site selectivity0 aDeprotonation of 12dialkylpyridinium ions a DFT study of reactiv  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcSEP  a8823-88280 v1113 a<p>A site-selectivity model, based on the Fukui function as a local reactivity descriptor, has been applied to 1.2-disubstituted pyridinium ions incorporating two competing sites of similar reactivity, i.e., 1-methylene and 2-methylene, which may undergo deprotonation depending on the nature of substituent present on these moieties. Applicability of the local HSAB rule, in context with the Li-Evans' generalized HSAB principle suggesting the hard-hard interactions to be controlled by minimum Fukui function, has been illustrated. Global and local reactivity descriptors have been computed by carrying out DFT calculations at B3LYP/6-31++G** level using Mulliken and NPA methods for charge analysis. A comparison with the calculated deprotonation energies involving two sites indicates that the observed site selectivity in differently substituted pyridinium ions is better explained by the Li-Evans rule of minimum Fukui function for hard-hard interactions.</p>1 aGupta, Neelima1 aGarg, Reena1 aShah, Kirti, Kr.1 aTanwar, Akhilesh1 aPal, Sourav  uhttps://library.ncl.res.in/content/deprotonation-12-dialkylpyridinium-ions-dft-study-reactivity-and-site-selectivity-0