Ashwani K Tiwari
Articles written in Journal of Chemical Sciences
Volume 127 Issue 10 October 2015 pp 1839-1844
We report a Density Functional Theoretical (DFT) study of dissociation of Hydrogen Fluoride (HF) in HF(H2O)7 cluster, using B3LYP functional and empirical exchange correlation functional M06-2X along with 6-31+G(d,p) basis set. Dissociation constant, KRP, of HF dissociation and pKa values of HF in cluster at various temperatures have been reported. It has been found that both KRP and pKa are highly dependent on temperature. The variation of pKa with temperature suggests that HF is strong acid at lower temperatures. Our study also reveals that HF is a stronger acid in water cluster than in bulk water. Further, the results obtained by DFT calculations have been compared with the earlier reported results obtained from Monte Carlo (MC) simulation. It is found that DFT results are qualitatively consistent with the results of MC simulation but quantitatively different.
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