POLARIZABILITIES OF ALKYLSILOXANATE AND METHOXYSILOXANATE ANIONS

Ground state conformations and dipole polarizabilities of a series of substituted siloxanate anions [R1R2R3SiO](-), where the R groups repre sent methyl, methoxy or n-propyl substituents, have been obtained usin g a density functional (B-LYP) approach. The results show that propyl- substituted species are more polarizable(by approximate to 20-30%) tha n either trimethylsiloxanate or trimethoxysiloxanate anions. The diffe rent substituents confer increased polarizability with a heirarchy of alpha(methoxy) < alpha(methyl) < alpha(n-propyl). (C) 1998 Elsevier Sc ience B.V. All rights reserved.