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Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives

Cornil, J. and Gruhn, N. E. and dos Santos, D. A. and Malagoli, M. and Lee, P. A. and Barlow, S. and Thayumanavan, S. and Marder, S. R. and Armstrong, N. R. and Brédas, J. L. (2001) Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives. Journal of Physical Chemistry A, 105 (21). pp. 5206-5211. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170510-130713715

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Abstract

We investigate by means of gas-phase ultraviolet photoelectron spectroscopy complemented by quantum-chemical calculations how the frontier levels of the 4,4‘-bis(N-m-7tolyl-N-phenylamino)biphenyl (TPD) molecule are affected upon substitution of the terminal aryl rings with methoxy groups or fluorine atoms. These results provide strategies to modulate energy barriers at metal/organic or organic/organic interfaces involving TPD and its derivatives; it is shown that the change in the energy of the HOMO level of TPD upon derivatization is strongly affected by inductive effects taking place in the σ skeleton.


Item Type:Article
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http://dx.doi.org/10.1021/jp003142oDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp003142oPublisherArticle
Additional Information:© 2001 American Chemical Society. Received: August 31, 2000; In Final Form: February 23, 2001. Publication Date (Web): May 5, 2001. This work has been partly supported by the Belgian Federal Government (Pôle d'Attraction Interuniversitaire en Chimie Supramoléculaire et Catalyse, PAI 4/11); the Belgian National Fund for Scientific Research (FNRS); Office of Naval Research (ONR) through the MURI Center for Advanced Multifunctional Nonlinear Optical Polymers and Molecular Assemblies (CAMP) and the National Science Foundation (CHE-0078819); and the Francqui Foundation, Belgium, through award of a postdoctoral fellowship to M.M. The measurements of the gas-phase UPS spectra were carried out in the Center for Gas-Phase Electron Spectroscopy, The University of Arizona. J.C. is Research Associate of the FNRS.
Funders:
Funding AgencyGrant Number
Pôle d'Attraction Interuniversitaire en Chimie Supramoléculaire et CatalysePAI 4/11
Fonds de la Recherche Scientifique (FNRS)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
NSFCHE-0078819
Francqui FoundationUNSPECIFIED
Issue or Number:21
Record Number:CaltechAUTHORS:20170510-130713715
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170510-130713715
Official Citation:Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives J. Cornil, N. E. Gruhn, D. A. dos Santos, M. Malagoli, P. A. Lee, S. Barlow, S. Thayumanavan, S. R. Marder, N. R. Armstrong, and J. L. Brédas The Journal of Physical Chemistry A 2001 105 (21), 5206-5211 DOI: 10.1021/jp003142o
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77347
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:16 May 2017 19:57
Last Modified:03 Oct 2019 17:56

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