Prediction of longitudinal electric polarizabilities of conjugated chain molecules by scaling of abinitio calculations

Abstract

The predictive use of scaled minimal basis sets calculations of electric polarizabilities for large hydrocarbons, proposed by Chablo and Hinchliffe, is further assessed by considering two series of oligomers, H—(CH=CH)n—H and H—(C≡C)n—H where n = 1, 2, 3, and 4. It is then applied to the yet experimentally untested vinylacetylene, 1,5-hexadiene-3-yne, and 1,5,9-decatriene-3,7-diyne for their polarizability.