Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-phenylbenzamide

Ding, Wendu; Koepf, Matthieu; Koenigsmann, Christopher; Batra, Arunabh; Venkataraman, Latha; Negre, Christian F. A.; Brudvig, Gary W.; Crabtree, Robert H.; Schmuttenmaer, Charles A.; Batista, Victor S.

doi:10.1021/acs.jctc.5b00823

Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-phenylbenzamide

Journal Article · Tue Nov 03 00:00:00 EST 2015 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.5b00823· OSTI ID:1256096

Ding, Wendu ^[1]; Koepf, Matthieu ^[2]; Koenigsmann, Christopher ^[2]; Batra, Arunabh ^[3]; Venkataraman, Latha ^[3]; Negre, Christian F. A. ^[1]; Brudvig, Gary W. ^[1]; Crabtree, Robert H. ^[1]; Schmuttenmaer, Charles A. ^[1]; Batista, Victor S. ^[1]

Yale Univ., New Haven, CT (United States); Yale Univ., West Haven, CT (United States)
Yale Univ., West Haven, CT (United States)
Columbia Univ., New York, NY (United States)

Here, we report a systematic computational search of molecular frameworks for intrinsic rectification of electron transport. The screening of molecular rectifiers includes 52 molecules and conformers spanning over 9 series of structural motifs. N-Phenylbenzamide is found to be a promising framework with both suitable conductance and rectification properties. A targeted screening performed on 30 additional derivatives and conformers of N-phenylbenzamide yielded enhanced rectification based on asymmetric functionalization. We demonstrate that electron-donating substituent groups that maintain an asymmetric distribution of charge in the dominant transport channel (e.g., HOMO) enhance rectification by raising the channel closer to the Fermi level. These findings are particularly valuable for the design of molecular assemblies that could ensure directionality of electron transport in a wide range of applications, from molecular electronics to catalytic reactions.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1256096

Report Number(s):: LA-UR--15-25235

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 12 Vol. 11; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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