Inequivalent solvation effects on the N 1s levels of self-associated melamine molecules in aqueous solution

Ponzi, Aurora (avtor), Kladnik, Gregor (avtor)

This work shows how the N 1s photoemission (PE) spectrum of self-associated melamine molecules in aqueous solution has been successfully rationalized using an integrated computational approach encompassing classical metadynamics simulations and quantum calculations based on density functional theory (DFT). The first approach allowed us to describe interacting melamine molecules in explicit waters and to identify dimeric configurations based on π–π and/or H-bonding interactions. Then, N 1s binding energies (BEs) and PE spectra were computed at the DFT level for all structures both in the gas phase and in an implicit solvent. While pure π-stacked dimers show gas-phase PE spectra almost identical to that of the monomer, those of the H-bonded dimers are sensibly affected by NH···NH or NH···NC interactions. Interestingly, the solvation suppresses all of the non-equivalences due to the H-bonds yielding similar PE spectra for all dimers, matching very well our measurements.

• Jezik: Angleški jezik
• Ključne besede: physical chemistry, molecular interactions, melamine
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FMF - Fakulteta za matematiko in fiziko
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2023
• Št. strani: Str. 3016–3025
• Številčenje: Vol. 127, iss. 13
• PID: 20.500.12556/RUL-166662
• UDK: 544
• ISSN pri članku: 1520-6106
• DOI: 10.1021/acs.jpcb.3c00327
• COBISS.SI-ID: 223211011
• Datum objave v RUL: 21.01.2025

Gradivo je del revije

• Naslov: The journal of physical chemistry : Condensed matter, materials, surfaces, interfaces & biophysical
• Skrajšan naslov: J. phys. chem., B Condens. mater. surf. interfaces biophys.
• Založnik: American Chemical Society
• ISSN: 1520-6106
• COBISS.SI-ID: 14241063

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: fizikalna kemija, molekulske interakcije, melamin