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Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.ORCID iD: 0000-0001-7132-6380
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.ORCID iD: 0000-0001-8739-7773
Univ Trieste, Dept Phys, Via A Valerio 2, I-34127 Trieste, Italy;CNR, IOM, Lab TASC, Basovizza SS-14,Km 163-5, I-34149 Trieste, Italy.
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2018 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 24, no 53, p. 14198-14206Article in journal (Refereed) Published
Abstract [en]

The effect of intermolecular H-bonding interactions on the local electronic structure of N-containing functional groups (amino group and pyridine-like N) that are characteristic of polymeric carbon nitride materials p-CN(H), a new class of metal-free organophotocatalysts, was investigated. Specifically, the melamine molecule, a building block of p-CN(H), was characterized by X-ray photoelectron (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The molecule was studied as a noninteracting system in the gas phase and in the solid state within a H-bonded network. With the support of DFT simulations of the spectra, it was found that the H-bonds mainly affect the N1s level of the amino group, leaving the N1s level of the pyridine-like N mostly unperturbed. This is responsible for a reduction of the chemical shift between the two XPS N1s levels relative to free melamine. Consequently, N K-edge NEXAFS resonances involving the amino N1s level also shift to lower photon energies. Moreover, the solid-state absorption spectra showed significant modification/quenching of resonances related to transitions from the amino N1s level to sigma* orbitals involving the NH2 termini.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2018. Vol. 24, no 53, p. 14198-14206
Keywords [en]
density functional calculations, hydrogen bonds, carbon nitrides, photoelectron spectroscopy, X-ray absorption spectroscopy
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-366732DOI: 10.1002/chem.201802435ISI: 000445177600028PubMedID: 30009392OAI: oai:DiVA.org:uu-366732DiVA, id: diva2:1269892
Funder
Carl Tryggers foundation Available from: 2018-12-11 Created: 2018-12-11 Last updated: 2018-12-11Bibliographically approved

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Lanzilotto, ValeriaSilva, Jose LuisZhang, TengSimonov, KonstantinAraujo, Carlos MoysesBrena, BarbaraPuglia, Carla

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Lanzilotto, ValeriaSilva, Jose LuisZhang, TengGrazioli, CesareSimonov, KonstantinDe Simone, MonicaCoreno, MarcelloAraujo, Carlos MoysesBrena, BarbaraPuglia, Carla
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Molecular and Condensed Matter PhysicsMaterials Theory
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