Theoretical calculation of self-assembled alkynyl thin films

Autor:	Michael A. Whitehead, Adam J. Dickie, Ashok K. Kakkar
Rok vydání:	2005
Předmět:	chemistry.chemical_classification Dimer Ab initio Localized molecular orbitals Condensed Matter Physics Biochemistry chemistry.chemical_compound Crystallography Monomer chemistry Computational chemistry Monolayer Molecule Molecular orbital Physical and Theoretical Chemistry Alkyl
Zdroj:	Journal of Molecular Structure: THEOCHEM. 723:111-122
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2005.02.037
Popis:	PM3 calculations of monomer and dimer structures of H–C C–(CH2)6–C C–Sn and H–C C–p–C6H4–C C–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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::572483da84ec685bcc7899d6cdb39c3e https://doi.org/10.1016/j.theochem.2005.02.037 Zobrazit plný text záznamu Full Text from ScienceDirect