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Title: A New Class of Supramolecular Wires

Abstract

We present an unconventional approach to 1-D supramolecular wires based on the self-assembly of donor-sigma-acceptor molecules. The concept is demonstrated using one class of these systems, 1-aza-adamantanetriones (AATs), that are well-characterized in terms of their solution/solid-state self-assembly and chemical manipulation. Our results show that accompanying spontaneous organization of the molecules into 1-D periodic arrays is delocalization of the frontier molecular orbitals through the saturated tricyclic cores of the monomers that spans the entire system. The electronic band structure for the 1-D wire reveals significant dispersion and can be tuned from the insulating regime to the semiconducting regime by suitable chemical functionalization of the core. The theoretical understanding of this new class of supramolecular structures sets the stage for the tailored design of novel functional materials that are alternative to those comprised of traditional -conjugated systems

Authors:
 [1];  [1];  [1];  [1];  [2];  [3]
  1. ORNL
  2. University of Florida
  3. Virginia Polytechnic Institute and State University (Virginia Tech)
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:
958819
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry C; Journal Volume: 111; Journal Issue: 51
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ONE-DIMENSIONAL CALCULATIONS; MONOMERS; WIRES; ORGANIC COMPOUNDS; ELECTRONIC STRUCTURE

Citation Formats

Sumpter, Bobby G, Meunier, Vincent, Castellano, Ronald K, Lampkins, Andrew J, Li, Hengfeng, and Valeev, Edward F. A New Class of Supramolecular Wires. United States: N. p., 2007. Web. doi:10.1021/jp076329p.
Sumpter, Bobby G, Meunier, Vincent, Castellano, Ronald K, Lampkins, Andrew J, Li, Hengfeng, & Valeev, Edward F. A New Class of Supramolecular Wires. United States. doi:10.1021/jp076329p.
Sumpter, Bobby G, Meunier, Vincent, Castellano, Ronald K, Lampkins, Andrew J, Li, Hengfeng, and Valeev, Edward F. Mon . "A New Class of Supramolecular Wires". United States. doi:10.1021/jp076329p.
@article{osti_958819,
title = {A New Class of Supramolecular Wires},
author = {Sumpter, Bobby G and Meunier, Vincent and Castellano, Ronald K and Lampkins, Andrew J and Li, Hengfeng and Valeev, Edward F},
abstractNote = {We present an unconventional approach to 1-D supramolecular wires based on the self-assembly of donor-sigma-acceptor molecules. The concept is demonstrated using one class of these systems, 1-aza-adamantanetriones (AATs), that are well-characterized in terms of their solution/solid-state self-assembly and chemical manipulation. Our results show that accompanying spontaneous organization of the molecules into 1-D periodic arrays is delocalization of the frontier molecular orbitals through the saturated tricyclic cores of the monomers that spans the entire system. The electronic band structure for the 1-D wire reveals significant dispersion and can be tuned from the insulating regime to the semiconducting regime by suitable chemical functionalization of the core. The theoretical understanding of this new class of supramolecular structures sets the stage for the tailored design of novel functional materials that are alternative to those comprised of traditional -conjugated systems},
doi = {10.1021/jp076329p},
journal = {Journal of Physical Chemistry C},
number = 51,
volume = 111,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}