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

Abstract

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.

Authors:
 [1];  [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Center for Nanophase Materials Sciences; Center for Computational Sciences
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
966079
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: International Journal of Quantum Chemistry; Journal Volume: 107
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ORGANIC COMPOUNDS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; MONOMERS; SOLVATION; NUCLEAR MAGNETIC RESONANCE; SYNTHESIS

Citation Formats

Sumpter, Bobby G, Meunier, Vincent, Vazquez-Mayagoitia, Alvaro, and Castellano, Ronald K. Investigation of the Nanoscale Self-Assembly of Donor-sigma-Acceptor Molecules. United States: N. p., 2007. Web. doi:10.1002/qua.21411.
Sumpter, Bobby G, Meunier, Vincent, Vazquez-Mayagoitia, Alvaro, & Castellano, Ronald K. Investigation of the Nanoscale Self-Assembly of Donor-sigma-Acceptor Molecules. United States. doi:10.1002/qua.21411.
Sumpter, Bobby G, Meunier, Vincent, Vazquez-Mayagoitia, Alvaro, and Castellano, Ronald K. Mon . "Investigation of the Nanoscale Self-Assembly of Donor-sigma-Acceptor Molecules". United States. doi:10.1002/qua.21411.
@article{osti_966079,
title = {Investigation of the Nanoscale Self-Assembly of Donor-sigma-Acceptor Molecules},
author = {Sumpter, Bobby G and Meunier, Vincent and Vazquez-Mayagoitia, Alvaro and Castellano, Ronald K},
abstractNote = {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.},
doi = {10.1002/qua.21411},
journal = {International Journal of Quantum Chemistry},
number = ,
volume = 107,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}