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

Ponzi, Aurora (author), Kladnik, Gregor (author)

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.

• Language: English
• Keywords: physical chemistry, molecular interactions, melamine
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FMF - Faculty of Mathematics and Physics
• Publication status: Published
• Publication version: Version of Record
• Year: 2023
• Number of pages: Str. 3016–3025
• Numbering: Vol. 127, iss. 13
• PID: 20.500.12556/RUL-166662
• UDC: 544
• ISSN on article: 1520-6106
• DOI: 10.1021/acs.jpcb.3c00327
• COBISS.SI-ID: 223211011
• Publication date in RUL: 21.01.2025

Record is a part of a journal

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

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: fizikalna kemija, molekulske interakcije, melamin