화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.21, 9633-9639, 1996
A Comparative-Study of First Hyperpolarizabilities of the Acidic and Basic Forms of Weak Organic-Acids in Water
Dynamic and static first hyperpolarizabilities (beta) 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 held (SCRF) for computing beta reproduce measured values within experimental errors. Static oh initio hyperpolarizabilities within SCRF are slightly lower than the ZINDO/CV/SCRF beta’s Semiemperical as well as ab initio gas phase calculations show the correct experimental trend in beta but their magnitudes are much smaller than the measured values.