Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591706 | Journal of Molecular Structure: THEOCHEM | 2005 | 12 Pages |
Abstract
PM3 calculations of monomer and dimer structures of H-CC-(CH2)6-CC-Sn and H-CC-p-C6H4-CC-Sn molecules gave geometries and energies comparable to ab initio 3-21G(d,p) and LANL2DZ methods, with more localized molecular orbitals. PM3 optimization of the PGO-S alkyl and phenyl repeat units illustrate the usefulness of the RRSM and PGO-S methods to find potential energy minima. MO analysis of the self-assembled monolayers showed the Sn-O headgroups extend Ï-conjugation of the monolayer chains to allow infinite thin films to act as semi-conducting materials.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Adam J. Dickie, Ashok K. Kakkar, M.A. Whitehead,