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Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds

Lanzilotto, Valeria (author)
Uppsala universitet,Molekyl- och kondenserade materiens fysik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Silva, Jose Luis (author)
Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Zhang, Teng, 1988- (author)
Uppsala universitet,Molekyl- och kondenserade materiens fysik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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Stredansky, Matus (author)
The University of Trieste, ITA; IOM, TASC laboratory, ITA,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,Department of Physics, University of Trieste, Trieste, Italy; IOM-CNR, Istituto Officina dei Materiali, Laboratorio TASC, Trieste, Italy
Grazioli, Cesare (author)
ISM-CNR, Istituto di Struttura della Materia, LD2 Unit, Trieste, Italy,CNR, ISM, Unit LD2, Basovizza SS-14,Km 163-5, I-34149 Trieste, Italy
Simonov, Konstantin, 1988- (author)
Uppsala universitet,Molekyl- och kondenserade materiens fysik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Giangrisostomi, Erika (author)
Helmholtz Zentrum Berlin GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany,Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin GmbH, Berlin, Germany
Ovsyannikov, Ruslan (author)
Helmholtz Zentrum Berlin GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany,Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin GmbH, Berlin, Germany
De Simone, Monica (author)
IOM-CNR, Istituto Officina dei Materiali, Laboratorio TASC, Trieste, Italy,CNR, IOM, Lab TASC, Basovizza SS-14,Km 163-5, I-34149 Trieste, Italy
Coreno, Marcello (author)
Instituto di Struttura della Materia (ISM), CNR, ITA,CNR, ISM, Unit LD2, Basovizza SS-14,Km 163-5, I-34149 Trieste, Italy,ISM-CNRIstituto di Struttura della Materia, LD2 Unit, Trieste, Italy
Araujo, Carlos Moyses (author)
Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Brena, Barbara (author)
Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
Puglia, Carla (author)
Uppsala universitet,Molekyl- och kondenserade materiens fysik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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 (creator_code:org_t)
2018-08-27
2018
English.
In: Chemistry - A European Journal. - : Wiley-VCH Verlagsgesellschaft. - 0947-6539 .- 1521-3765. ; 24:53, s. 14198-14206
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Keyword

density functional calculations
hydrogen bonds
carbon nitrides
photoelectron spectroscopy
X-ray absorption spectroscopy
Kemi
Chemistry
Kemi
Chemistry

Publication and Content Type

ref (subject category)
art (subject category)

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