NDLI: Comparison between implicit and hybrid solvation methods for the determination of pK $_{a}$ of mono-protonated form of 13$^{2}$-(demethoxycarbonyl) pheophytin a in methanol

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Comparison between implicit and hybrid solvation methods for the determination of pK $_{a}$ of mono-protonated form of 13$^{2}$-(demethoxycarbonyl) pheophytin a in methanol

Content Provider	Springer Nature Link
Author	Mehta, Nital Datta, Sambhu N.
Copyright Year	2009
Abstract	Both implicit solvation method (dielectric polarizable continuum model, DPCM) and hybrid solvation method (cluster-continuum model) were adopted to calculate the pK $_{a}$ of mono-protonated form of 13$^{2}$-(demethoxycarbonyl) pheophytin a (Pheo) in methanol. In the cluster-continuum model calculations, we considered only 1 solvent molecule attached explicitly and others treated implicitly whereas in the DPCM calculations all the solvent molecules were treated implicitly. DPCM calculations were carried out on Pheo, PheoH$^{+}$, Pheo-CH$_{3}$OH and PheoH$^{+}$-CH$_{3}$OH in methanol solution. The aim of these calculations was to determine the free energy changes involved in the deprotonation of PheoH$^{+}$ (ΔG $_{sol}$) and finally to obtain the corresponding pK $_{a}$ value. DPCM calculations were carried out employing the restricted open-shell density functional treatment (ROB3LYP) using the 6–31G(d) basis set to determine the free energy of solvation of bare Pheo and PheoH$^{+}$ and of the clusters, Pheo-CH$_{3}$OH and PheoH$^{+}$-CH$_{3}$OH in methanol. In-vacuo geometries of all the species were obtained by performing optimizations at ROB3LYP level using the 6–31G(d) basis. Electronic energies of all the species were then obtained by carrying out single point DFT calculations using 6–311+G(2d, 2p) basis set on the respective optimized geometries. Differences in thermal energy and molecular entropy were calculated by carrying out frequency calculations at ROB3LYP/STO-3G level on the optimized geometries of the truncated models. The optimized geometries of the clusters display intermolecular hydrogen bonding interactions. The pK $_{a}$ values of PheoH$_{+}$ calculated by DFT-DPCM and cluster-continuum methods are 6·12 and 4·70 respectively while the observed value is 4·14. The hydrogen bonding interaction between the solute and the solvent can be attributed for the good performance of the cluster-continuum model over pure continuum model.
Starting Page	881
Ending Page	886
Page Count	6
File Format	PDF
ISSN	09743626
Journal	Journal of Chemical Sciences
Volume Number	121
Issue Number	5
e-ISSN	09737103
Language	English
Publisher	Springer-Verlag
Publisher Date	2009-11-19
Publisher Institution	Indian Academy of Sciences
Publisher Place	India
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Dielectric polarizable continuum model cluster-continuum model pK $_{a}$ Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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