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Electronic structure modifications induced by increased molecular complexity: from triphenylamine to m-MTDATA
Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;BIT, Sch Informat & Elect, Beijing 100081, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Korea Adv Inst Sci & Technol, Dept Chem, Daejeon 34141, South Korea..ORCID iD: 0000-0003-1671-8298
Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Univ Roma La Sapienza, Dept Chem, Piazzale Aldo Moro 5, I-00185 Rome, Italy..
Sincrotrone Trieste, Lab TASC, CNR, IOM, Trieste, Italy..
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 32, p. 17959-17970Article in journal (Refereed) Published
Abstract [en]

The starburst pi-conjugated molecule 4,4 ',4 ''-tris(N-3-methylphenyl-N-phenyl-amino)triphenylamine (C57H48N4, m-MTDATA), based on triphenylamine (TPA) building blocks, is widely used in optoelectronic devices due to its good electron-donor characteristics. The electronic structure of m-MTDATA was investigated for the first time in the gas phase by means of PhotoElectron Spectroscopy (PES) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy. The combination of Density Functional Theory (DFT) calculations with the experimental spectra provides a comprehensive description of the molecular electronic structure. Moreover, by comparing the results with previous TPA measurements, we could shed light on how the electronic structure evolves when the molecular size is increased. We found that the C 1s photoelectron spectra of m-MTDATA and TPA are similar, due to the balance of the counter-acting effects of the electronegativity of the N atoms and the delocalization of the amine lone-pair electrons. In contrast, the increased number of N atoms (i.e. N lone pairs) in m-MTDATA determines a three-peak feature in the outermost valence binding energy region with strong contributions by the N 2p(z) orbitals. We also obtained a decrease of the HOMO-LUMO gap for m-MTDATA, which points to improved electron donating properties of m-MTDATA with respect to TPA.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2019. Vol. 21, no 32, p. 17959-17970
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-259438DOI: 10.1039/c9cp02423aISI: 000481777100046PubMedID: 31384854Scopus ID: 2-s2.0-85071311683OAI: oai:DiVA.org:kth-259438DiVA, id: diva2:1353751
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QC 20190924

Available from: 2019-09-24 Created: 2019-09-24 Last updated: 2019-09-24Bibliographically approved

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Brumboiu, Iulia

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