Electronic structure modifications induced by increased molecular complexity: from triphenylamine to m-MTDATA

Physical Chemistry Chemical Physics : PCCP
T ZhangCarla Puglia

Abstract

The starburst π-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 2pz orbitals. We also obtained a decre...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 27, 2002·Journal of the American Chemical Society·Tor KarlsenSvante Svensson
Jan 17, 2014·The Journal of Physical Chemistry. a·Iulia Emilia BrumboiuBarbara Brena
Sep 29, 2015·Nature Materials·P B DeotareM A Baldo
Jan 21, 2019·The Journal of Chemical Physics·Iurii ZhovtobriukhLars G M Pettersson
Mar 15, 2019·Physical Chemistry Chemical Physics : PCCP·Fabian WeberAnnika Bande

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Citations

Feb 6, 2021·Journal of Chemical Theory and Computation·Thomas FranssonAndreas Dreuw
Sep 24, 2021·ACS Applied Materials & Interfaces·Yongzhen ChenMats Fahlman

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Methods Mentioned

BETA
X-ray

Software Mentioned

Gaussian
MTDATA
StoBe

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