{"day":"03","page":"5888-5896","pmid":1,"abstract":[{"text":"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.","lang":"eng"}],"date_created":"2024-09-09T09:42:20Z","external_id":{"pmid":["26642992"]},"date_published":"2015-11-03T00:00:00Z","publication":"Journal of Chemical Theory and Computation","date_updated":"2024-12-18T10:33:40Z","year":"2015","extern":"1","citation":{"ista":"Ding W, Koepf M, Koenigsmann C, Batra A, Venkataraman L, Negre CFA, Brudvig GW, Crabtree RH, Schmuttenmaer CA, Batista VS. 2015. Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide. Journal of Chemical Theory and Computation. 11(12), 5888–5896.","ieee":"W. Ding <i>et al.</i>, “Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide,” <i>Journal of Chemical Theory and Computation</i>, vol. 11, no. 12. American Chemical Society, pp. 5888–5896, 2015.","apa":"Ding, W., Koepf, M., Koenigsmann, C., Batra, A., Venkataraman, L., Negre, C. F. A., … Batista, V. S. (2015). Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide. <i>Journal of Chemical Theory and Computation</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jctc.5b00823\">https://doi.org/10.1021/acs.jctc.5b00823</a>","mla":"Ding, Wendu, et al. “Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide.” <i>Journal of Chemical Theory and Computation</i>, vol. 11, no. 12, American Chemical Society, 2015, pp. 5888–96, doi:<a href=\"https://doi.org/10.1021/acs.jctc.5b00823\">10.1021/acs.jctc.5b00823</a>.","ama":"Ding W, Koepf M, Koenigsmann C, et al. Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide. <i>Journal of Chemical Theory and Computation</i>. 2015;11(12):5888-5896. doi:<a href=\"https://doi.org/10.1021/acs.jctc.5b00823\">10.1021/acs.jctc.5b00823</a>","chicago":"Ding, Wendu, Matthieu Koepf, Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Christian F. A. Negre, Gary W. Brudvig, Robert H. Crabtree, Charles A. Schmuttenmaer, and Victor S. Batista. “Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide.” <i>Journal of Chemical Theory and Computation</i>. American Chemical Society, 2015. <a href=\"https://doi.org/10.1021/acs.jctc.5b00823\">https://doi.org/10.1021/acs.jctc.5b00823</a>.","short":"W. Ding, M. Koepf, C. Koenigsmann, A. Batra, L. Venkataraman, C.F.A. Negre, G.W. Brudvig, R.H. Crabtree, C.A. Schmuttenmaer, V.S. Batista, Journal of Chemical Theory and Computation 11 (2015) 5888–5896."},"_id":"17967","month":"11","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","type":"journal_article","publisher":"American Chemical Society","article_processing_charge":"No","volume":11,"oa_version":"None","issue":"12","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1549-9618"],"eissn":["1549-9626"]},"author":[{"full_name":"Ding, Wendu","first_name":"Wendu","last_name":"Ding"},{"full_name":"Koepf, Matthieu","last_name":"Koepf","first_name":"Matthieu"},{"first_name":"Christopher","last_name":"Koenigsmann","full_name":"Koenigsmann, Christopher"},{"last_name":"Batra","first_name":"Arunabh","full_name":"Batra, Arunabh"},{"orcid":"0000-0002-6957-6089","first_name":"Latha","last_name":"Venkataraman","full_name":"Venkataraman, Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"},{"first_name":"Christian F. A.","last_name":"Negre","full_name":"Negre, Christian F. A."},{"full_name":"Brudvig, Gary W.","last_name":"Brudvig","first_name":"Gary W."},{"last_name":"Crabtree","first_name":"Robert H.","full_name":"Crabtree, Robert H."},{"full_name":"Schmuttenmaer, Charles A.","first_name":"Charles A.","last_name":"Schmuttenmaer"},{"full_name":"Batista, Victor S.","first_name":"Victor S.","last_name":"Batista"}],"OA_type":"closed access","scopus_import":"1","doi":"10.1021/acs.jctc.5b00823","publication_status":"published","article_type":"original","quality_controlled":"1","title":"Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide","intvolume":"        11"}