{"publication":"New Journal of Chemistry","date_published":"2016-06-30T00:00:00Z","year":"2016","date_updated":"2024-12-18T09:37:58Z","extern":"1","citation":{"chicago":"Koenigsmann, Christopher, Wendu Ding, Matthieu Koepf, Arunabh Batra, Latha Venkataraman, Christian F. A. Negre, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista, and Charles A. Schmuttenmaer. “Structure–Function Relationships in Single Molecule Rectification by N-Phenylbenzamide Derivatives.” <i>New Journal of Chemistry</i>. Royal Society of Chemistry, 2016. <a href=\"https://doi.org/10.1039/c6nj00870d\">https://doi.org/10.1039/c6nj00870d</a>.","short":"C. Koenigsmann, W. Ding, M. Koepf, A. Batra, L. Venkataraman, C.F.A. Negre, G.W. Brudvig, R.H. Crabtree, V.S. Batista, C.A. Schmuttenmaer, New Journal of Chemistry 40 (2016) 7373–7378.","ieee":"C. Koenigsmann <i>et al.</i>, “Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives,” <i>New Journal of Chemistry</i>, vol. 40, no. 9. Royal Society of Chemistry, pp. 7373–7378, 2016.","apa":"Koenigsmann, C., Ding, W., Koepf, M., Batra, A., Venkataraman, L., Negre, C. F. A., … Schmuttenmaer, C. A. (2016). Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives. <i>New Journal of Chemistry</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c6nj00870d\">https://doi.org/10.1039/c6nj00870d</a>","ista":"Koenigsmann C, Ding W, Koepf M, Batra A, Venkataraman L, Negre CFA, Brudvig GW, Crabtree RH, Batista VS, Schmuttenmaer CA. 2016. Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives. New Journal of Chemistry. 40(9), 7373–7378.","mla":"Koenigsmann, Christopher, et al. “Structure–Function Relationships in Single Molecule Rectification by N-Phenylbenzamide Derivatives.” <i>New Journal of Chemistry</i>, vol. 40, no. 9, Royal Society of Chemistry, 2016, pp. 7373–78, doi:<a href=\"https://doi.org/10.1039/c6nj00870d\">10.1039/c6nj00870d</a>.","ama":"Koenigsmann C, Ding W, Koepf M, et al. Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives. <i>New Journal of Chemistry</i>. 2016;40(9):7373-7378. doi:<a href=\"https://doi.org/10.1039/c6nj00870d\">10.1039/c6nj00870d</a>"},"_id":"17962","page":"7373-7378","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by-nc/3.0/legalcode","name":"Creative Commons Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0)","image":"/images/cc_by_nc.png","short":"CC BY-NC (3.0)"},"day":"30","abstract":[{"lang":"eng","text":"We examine structure–function relationships in a series of N-phenylbenzamide (NPBA) derivatives by using computational modeling to identify molecular structures that exhibit both rectification and good conductance together with experimental studies of bias-dependent single molecule conductance and rectification behavior using the scanning tunneling microscopy break-junction technique. From a large number of computationally screened molecular diode structures, we have identified NPBA as a promising candidate, relative to the other structures that were screened. We demonstrate experimentally that conductance and rectification are both enhanced by functionalization of the NPBA 4-carboxamido-aniline moiety with electron donating methoxy groups, and are strongly correlated with the energy of the conducting frontier orbital relative to the Fermi level of the gold leads used in break-junction experiments."}],"date_created":"2024-09-09T09:36:47Z","OA_place":"publisher","license":"https://creativecommons.org/licenses/by-nc/3.0/","status":"public","type":"journal_article","month":"06","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","author":[{"full_name":"Koenigsmann, Christopher","last_name":"Koenigsmann","first_name":"Christopher"},{"last_name":"Ding","first_name":"Wendu","full_name":"Ding, Wendu"},{"first_name":"Matthieu","last_name":"Koepf","full_name":"Koepf, Matthieu"},{"full_name":"Batra, Arunabh","first_name":"Arunabh","last_name":"Batra"},{"full_name":"Venkataraman, Latha","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf","first_name":"Latha","last_name":"Venkataraman","orcid":"0000-0002-6957-6089"},{"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."},{"first_name":"Robert H.","last_name":"Crabtree","full_name":"Crabtree, Robert H."},{"first_name":"Victor S.","last_name":"Batista","full_name":"Batista, Victor S."},{"first_name":"Charles A.","last_name":"Schmuttenmaer","full_name":"Schmuttenmaer, Charles A."}],"OA_type":"hybrid","publisher":"Royal Society of Chemistry","issue":"9","article_processing_charge":"No","oa_version":"Published Version","volume":40,"publication_identifier":{"issn":["1144-0546"],"eissn":["1369-9261"]},"language":[{"iso":"eng"}],"quality_controlled":"1","title":"Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives","intvolume":"        40","scopus_import":"1","doi":"10.1039/c6nj00870d","publication_status":"published","article_type":"original"}