@article { ISI:000249329300010,
	title = {Deprotonation of 1,2-dialkylpyridinium ions: a DFT study of reactivity and site selectivity},
	journal = {Journal of Physical Chemistry A},
	volume = {111},
	number = {36},
	year = {2007},
	month = {SEP},
	pages = {8823-8828},
	publisher = {AMER CHEMICAL SOC},
	type = {Article},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<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{\textquoteright} 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>},
	issn = {1089-5639},
	doi = {10.1021/jp072812o},
	author = {Gupta, Neelima and Garg, Reena and Shah, Kirti Kr. and Tanwar, Akhilesh and Pal, Sourav}
}
