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Electronic structure modifications induced by increased molecular complexity: from triphenylamine to m-MTDATA
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. BIT, Sch Informat & Elect, Beijing 100081, Peoples R China.ORCID iD: 0000-0001-8739-7773
Royal Inst Technol KTH, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden;Korea Adv Inst Sci & Technol, Dept Chem, Daejeon 34141, South Korea.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. 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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Atom and Molecular Physics and Optics
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URN: urn:nbn:se:uu:diva-398845DOI: 10.1039/c9cp02423aISI: 000481777100046PubMedID: 31384854OAI: oai:DiVA.org:uu-398845DiVA, id: diva2:1380713
Funder
Swedish Research Council, VR 2014-6463Swedish Research Council, VR 2014-3776Carl Tryggers foundation Swedish National Infrastructure for Computing (SNIC)Available from: 2019-12-19 Created: 2019-12-19 Last updated: 2019-12-19Bibliographically approved

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Zhang, TengLanzilotto, ValeriaJohansson, FredrikBrena, BarbaraPuglia, Carla

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