Elsevier, Journal of Molecular Structure: THEOCHEM, 1-3(808), p. 81-84
DOI: 10.1016/j.theochem.2006.12.046
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Glycoalkaloids are potentially toxic secondary plant metabolites found in potatoes, tomatoes, and eggplants. gamma-Solanine is the product of the mild hydrolysis of these glycoalkaloids and a very important precursor for the synthesis of hormones and some pharmacologically active compounds. In this work, we make use of a new model chemistry within Density Functional Theory, which is called CHIH-DFT, to calculate the dipole moment, polarizability and hyperpolarizability of gamma-solanine. (c) 2007 Elsevier B.V. All rights reserved.