Article ID Journal Published Year Pages File Type
9591706 Journal of Molecular Structure: THEOCHEM 2005 12 Pages PDF
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 π-conjugation of the monolayer chains to allow infinite thin films to act as semi-conducting materials.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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