Investigation of the Nanoscale Self-Assembly of Donor-sigma-Acceptor Molecules

Journal Article · Mon Jan 01 04:00:00 EST 2007 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.21411· OSTI ID:966079

Sumpter, Bobby G ^[1]; Meunier, Vincent ^[1]; Vazquez-Mayagoitia, Alvaro ^[1]; Castellano, Ronald K ^[1]

---

1. ORNL

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-sigma-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.

• Research Organization: Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences; Center for Computational Sciences
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 966079
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Vol. 107; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ELECTRONIC STRUCTURE
MOLECULAR STRUCTURE
MONOMERS
NUCLEAR MAGNETIC RESONANCE
ORGANIC COMPOUNDS
SOLVATION
SYNTHESIS