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Correlating substituent parameter values to electron transport properties of molecules
Journal article   Peer reviewed

Correlating substituent parameter values to electron transport properties of molecules

Natalie Vedova-Brook, Nikita Matsunaga and Karl Sohlberg
Chemical physics, v 299(1)
2004
DOI: https://doi.org/10.1016/j.chemphys.2003.11.030

Abstract

There are a vast number of organic compounds that could be considered for use in molecular electronics. Because of this, the need for efficient and economical screening tools has emerged. We demonstrate that the substituent parameter values ( σ), commonly found in advanced organic chemistry textbooks, correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. Specifically, we report that ab initio derived electronic charge transfer values for 16 different substituted aromatic molecules for molecular junctions correlate to the σ values with a correlation coefficient squared ( R 2) of 0.863.

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Collaboration types
Domestic collaboration
Web of Science research areas
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
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