{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Toffoli D"],"funding":["Ministero dell'Istruzione, dell'Università e della Ricerca","Sapienza Università di Roma","Ministero dell’Istruzione, dell’Università e della Ricerca"],"pagination":["e202403782"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11840656"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["31(11)"],"pubmed_abstract":["In this work, we elucidate the electronic charge redistributions that occur within the cyanuric acid (CA) and melamine (M) molecules upon formation of the triple H-bond between the imide group of CA and the diaminopyridine group of M. To achieve this, we investigated 2D H-bonded assemblies of M, CA and CA*M grown on the Au(111) surface, using X-ray photoemission (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopies. Compared to the homomolecular networks, the spectra of the mixed sample reveal core level shifts in opposite directions for CA and M, indicating a nearly complementary charge accumulation on the CA molecule and a charge depletion on the M molecule. These findings were further confirmed by theoretical simulation of the ionization potentials (IPs), which wer"],"journal":["Chemistry (Weinheim an der Bergstrasse, Germany)"],"pubmed_title":["Inter- and Intra-Molecular Charge Redistributions in H-Bonded Cyanuric Acid*Melamine (CA*M) Networks: Insight From Core Level Spectroscopy and Natural Bond Orbital Analysis."],"pmcid":["PMC11840656"],"funding_grant_id":["2022AXN9EK","RM12117A8137A11C"],"pubmed_authors":["Balducci G","Cossaro A","Viola E","Lanzilotto V","Nardi LD","Costantini R","Toffoli D","Bernes E","Fronzoni G"],"additional_accession":[]},"is_claimable":false,"name":"Inter- and Intra-Molecular Charge Redistributions in H-Bonded Cyanuric Acid*Melamine (CA*M) Networks: Insight From Core Level Spectroscopy and Natural Bond Orbital Analysis.","description":"In this work, we elucidate the electronic charge redistributions that occur within the cyanuric acid (CA) and melamine (M) molecules upon formation of the triple H-bond between the imide group of CA and the diaminopyridine group of M. To achieve this, we investigated 2D H-bonded assemblies of M, CA and CA*M grown on the Au(111) surface, using X-ray photoemission (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopies. Compared to the homomolecular networks, the spectra of the mixed sample reveal core level shifts in opposite directions for CA and M, indicating a nearly complementary charge accumulation on the CA molecule and a charge depletion on the M molecule. These findings were further confirmed by theoretical simulation of the ionization potentials (IPs), which wer","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Feb","modification":"2025-04-03T23:17:42.198Z","creation":"2025-04-03T23:17:42.198Z"},"accession":"S-EPMC11840656","cross_references":{"pubmed":["39688221"],"doi":["10.1002/chem.202403782"]}}