The doctoral dissertations of the former Helsinki University of Technology (TKK) and Aalto University Schools of Technology (CHEM, ELEC, ENG, SCI) published in electronic format are available in the electronic publications archive of Aalto University - Aaltodoc.
Aalto

Quantum Chemical Studies of Supramolecular Complexes and Nanoclusters

Olli Lehtonen

Dissertation for the degree of Doctor of Science in Technology to be presented with due permission of the Department of Engineering Physics and Mathematics for public examination and debate in Auditorium F1 at Helsinki University of Technology (Espoo, Finland) on the 27th of April, 2007, at 12 noon.

Overview in PDF format (ISBN 978-951-22-8692-8)   [915 KB]
Dissertation is also available in print (ISBN 978-951-22-8691-1)

Abstract

In this thesis, molecular structures occurring in nanotechnology and supramolecular polymer science have been investigated using methods of computational chemistry. Formation of pyridine-methanesulphonic acid complex and solvation effects affecting the hydrogen bond have been investigated. Torsional potentials of various bipyridines and their protonated analogues have been modelled and force field parameters obtained. The structure of a coordination compound formed by pyridine, zinc and a chelating ligand was used as a model to investigate the binding in a self-organizing polymeric system. Interactions between polyamide, phenolic resins and water was studied using small model molecules. Optical properties of silicon nanoclusters have been modelled to investigate their luminescence properties.

This thesis consists of an overview and of the following 5 publications:

  1. O. Lehtonen, J. Hartikainen, K. Rissanen, O. Ikkala and L.-O. Pietilä, Hydrogen bonding and protonation in acid-base complexes: Methanesulfonic acid-pyridine, Journal of Chemical Physics 116, 2417 (2002).
  2. O. Lehtonen, O. Ikkala and L.-O. Pietilä, Density functional studies of torsion potentials of neutral and protonated bipyridines, Journal of Molecular Structure (Theochem) 663, 91 (2003). © 2003 Elsevier Science. By permission.
  3. S. Valkama, O. Lehtonen, K. Lappalainen, H. Kosonen, P. Castro, T. Repo, M. Torkkeli, R. Serimaa, G. ten Brinke, M. Leskelä and O. Ikkala, Multicomb polymeric supramolecules and their self-organization: Combination of coordination and ionic interactions, Macromolecular Rapid Communications 24, 556 (2003).
  4. J. Hartikainen, O. Lehtonen, T. Harmia, M. Lindner, S. Valkama, J. Ruokolainen and K. Friedrich, Structure and morphology of polyamide 66 and oligomeric phenolic resin blends: Molecular modeling and experimental investigations, Chemistry of Materials 16, 3032 (2004).
  5. O. Lehtonen and D. Sundholm, Density-functional studies of excited states of silicon nanoclusters, Physical Review B 72, 085424 (2005).

Keywords: density functional theory, hydrogen bond, molecular interactions, pyridine, silicon

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© 2007 Helsinki University of Technology

Last update 2011-05-26