UV-Raman study and theoretical analogue of picolinic acid in aqueous solution

High quality Raman spectrum of picolinic acid aqueous solution with ultraviolet (UV) excitation of 325 nm was obtained in this article. The state of picolinic acid in aqueous solution has been investigated over a wide range of solution pH values. The distinct changes of UV-Raman spectra accompanied with the pH variations indicate the changes of molecule structure. The calculations based on density functional theory were used to analyze the states of picolinic acid in aqueous solution. By comparing the experimental frequencies with the calculated ones, it can be concluded that when pH value varies from high to low, the picolinic acid tends to change from the anion form to the zwitterion that have the intermolecular hydrogen COOH center dot center dot center dot N bond. (c) 2005 Elsevier Inc. All rights reserved.