A comparative study of first hyperpolarizabilities of the acidic and basic forms of weak organic acids in water

Ray, Paresh Chandra; Das, Puspendu Kumar; Ramasesha, S.
December 1996
Journal of Chemical Physics;12/1/1996, Vol. 105 Issue 21, p9633
Academic Journal
Dynamic and static first hyperpolarizabilities (β) of a series of benzoic and cinnamic acids in water have been investigated. These acids exist in a mixture of acidic and basic forms in solution. The hyperpolarizability of the basic form is higher than that of the corresponding acid form which is attributed to the red-shift of the absorption maximum of the basic form relative to that of the acid form. A ZINDO-correction vector (CV) method including solvent effects through a self-consistent reaction field (SCRF) for computing β reproduce measured values within experimental errors. Static ab initio hyperpolarizabilities within SCRF are slightly lower than the ZINDO/CV/SCRF β’s. Semiemperical as well as ab initio gas phase calculations show the correct experimental trend in β but their magnitudes are much smaller than the measured values. © 1996 American Institute of Physics.


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