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Correlating Substituent Parameter Values to Electron Transport Properties of Molecules by Natalie Vedova-Brook; Nikita Matsunaga; Karl Sohlberg is a Physics and Astronomy article available to read on EtoBox.

What is Correlating Substituent Parameter Values to Electron Transport Properties of Molecules about?

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 ðrÞ, 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 r values with a correlation coefficient squared ðR 2 Þ of 0.863.

Who reads Correlating Substituent Parameter Values to Electron Transport Properties of Molecules?

Author

Natalie Vedova-Brook; Nikita Matsunaga; Karl Sohlberg

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2004

Language

EN

Field

Physics and Astronomy (Physical Sciences)