Kobayashi, Rika; Reimers, Jeffrey R.
The coordination of bases to chlorophyll magnesium modifies spectroscopic properties in solution as well as in situ in
reaction centres. We evaluate the free energies of complexation of one or two pyridine, 1-propanol, diethyl ether or water
solvent molecules at 298 and 150 K to rationalise observed phenomena. Various a priori dispersion-corrected density
functional theory calculations are performed as well as second-order Møller–Plesset calculations, focusing on the effects
of dispersion...[Show more]
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