---
OA_place: publisher
OA_type: hybrid
_id: '17962'
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.
article_processing_charge: No
article_type: original
author:
- first_name: Christopher
  full_name: Koenigsmann, Christopher
  last_name: Koenigsmann
- first_name: Wendu
  full_name: Ding, Wendu
  last_name: Ding
- first_name: Matthieu
  full_name: Koepf, Matthieu
  last_name: Koepf
- first_name: Arunabh
  full_name: Batra, Arunabh
  last_name: Batra
- first_name: Latha
  full_name: Venkataraman, Latha
  id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
  last_name: Venkataraman
  orcid: 0000-0002-6957-6089
- first_name: Christian F. A.
  full_name: Negre, Christian F. A.
  last_name: Negre
- first_name: Gary W.
  full_name: Brudvig, Gary W.
  last_name: Brudvig
- first_name: Robert H.
  full_name: Crabtree, Robert H.
  last_name: Crabtree
- first_name: Victor S.
  full_name: Batista, Victor S.
  last_name: Batista
- first_name: Charles A.
  full_name: Schmuttenmaer, Charles A.
  last_name: Schmuttenmaer
citation:
  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>
  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>
  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>.
  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.
  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>.
  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.
date_created: 2024-09-09T09:36:47Z
date_published: 2016-06-30T00:00:00Z
date_updated: 2024-12-18T09:37:58Z
day: '30'
doi: 10.1039/c6nj00870d
extern: '1'
intvolume: '        40'
issue: '9'
language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc/3.0/
month: '06'
oa_version: Published Version
page: 7373-7378
publication: New Journal of Chemistry
publication_identifier:
  eissn:
  - 1369-9261
  issn:
  - 1144-0546
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
scopus_import: '1'
status: public
title: Structure–function relationships in single molecule rectification by N-phenylbenzamide
  derivatives
tmp:
  image: /images/cc_by_nc.png
  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)
  short: CC BY-NC (3.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 40
year: '2016'
...