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- W2036382294 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 (R2) of 0.863." @default.
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- W2036382294 date "2004-03-01" @default.
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- W2036382294 title "Correlating substituent parameter values to electron transport properties of molecules" @default.
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- W2036382294 doi "https://doi.org/10.1016/j.chemphys.2003.11.030" @default.
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