Investigation of the nanoscale self-assembly of donor-σ-acceptor molecules

Bobby G. Sumpter, Vincent Meunier, Álvaro Vázquez-Mayagoitia, Ronald K. Castellano

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Electronic structure calculations are used to explore the nature of the interactions that lead to the self-assembly of a new class of functionalized donor-σ-acceptor molecules, 1-aza-adamantanetriones (AATs), and the consequences of molecular structure on the resulting supramolecular systems. The results show how the self-assembly process originates from the saturated core of the molecules that underlies their shape, conformational preferences, and dipole-directed one-dimensional assembly. The solvation properties of the monomers are explored and 1H NMR chemical shift values are determined and compared to experimental trends. A theoretical understanding of this class of supramolecular structures coupled with their molecular-level tunability introduces the possibility to design novel functional materials for specific electronic and optoelectronic applications.

Original languageEnglish (US)
Pages (from-to)2233-2242
Number of pages10
JournalInternational Journal of Quantum Chemistry
Issue number12
StatePublished - Oct 2007

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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