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Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds
Uppsala universitet.ORCID iD: 0000-0001-7132-6380
Uppsala universitet.
Uppsala universitet.ORCID iD: 0000-0001-8739-7773
The University of Trieste, ITA; IOM, TASC laboratory, ITA .
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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-VCH Verlagsgesellschaft, 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
Research subject
Chemistry; Chemistry
Identifiers
URN: urn:nbn:se:kau:diva-80957DOI: 10.1002/chem.201802435ISI: 000445177600028PubMedID: 30009392OAI: oai:DiVA.org:kau-80957DiVA, id: diva2:1478281
Available from: 2020-10-21 Created: 2020-10-21 Last updated: 2022-05-30Bibliographically 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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