Theoretical calculation of self-assembled alkynyl thin films

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.