Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 135, Issue 28, Pages 10475-10483Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja403667s
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Funding
- U.S. DOE-BES Argonne-Northwestern Solar Energy Research Center (ANSER), an Energy Frontier Research Center [DE-SC0001059]
- NSF [NSF DGE-0824162]
- Northwestern U. MRSEC
- MRSEC program of the NSF at the Materials Research Center of Northwestern University [DMR-1121262]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1121262] Funding Source: National Science Foundation
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The chemical variety present in the organic electronics literature has motivated us to investigate potential nonbonding interactions often incorporated into conformational locking schemes. We examine a variety of potential interactions, including oxygen-sulfur, nitrogen-sulfur, and fluorine-sulfur, using accurate quantum-chemical wave function methods and noncovalent interaction (NCI) analysis on a selection of high-performing conjugated polymers and small molecules found in the literature. In addition, we evaluate a set of nonbonding interactions occurring between various heterocyclic and pendant atoms taken from a group of representative pi-conjugated molecules. Together with our survey and set of interactions, it is determined that while many nonbonding interactions possess weak binding capabilities, nontraditional hydrogen-bonding interactions, oxygen-hydrogen (CH center dot center dot center dot O) and nitrogen-hydrogen (CH center dot center dot center dot N), are alone in inducing conformational control and enhanced planarity along a polymer or small molecule backbone at room temperature.
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