{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Wieczorkiewicz PA"],"funding":["Warsaw University of Technology","Multidisciplinary Digital Publishing Institute (Switzerland)"],"pagination":["7240"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9656941"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["27(21)"],"pubmed_abstract":["The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated. For this purpose, the density functional theory (B97-D3/aug-cc-pVDZ) calculations were performed in ten environments (1 > ε > 109) using the polarizable continuum model (PCM) of solvation. The substituents were characterized by electronic (charge of the substituent active region, cSAR) and geometric parameters. Intramolecular interactions between non-covalently bonded atoms were investigated using the theory of atoms in molecules (AIM) and the non-covalent interaction index (NCI) method, which allowed discussion of possible interactions between the substituents and N/NH endocyclic as well as =O/-OH exocyclic groups. The nitro "],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Intramolecular Interactions in Derivatives of Uracil Tautomers."],"pmcid":["PMC9656941"],"funding_grant_id":["APC","Financial support"],"pubmed_authors":["Wieczorkiewicz PA","Szatylowicz H","Krygowski TM"],"additional_accession":[]},"is_claimable":false,"name":"Intramolecular Interactions in Derivatives of Uracil Tautomers.","description":"The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated. For this purpose, the density functional theory (B97-D3/aug-cc-pVDZ) calculations were performed in ten environments (1 > ε > 109) using the polarizable continuum model (PCM) of solvation. The substituents were characterized by electronic (charge of the substituent active region, cSAR) and geometric parameters. Intramolecular interactions between non-covalently bonded atoms were investigated using the theory of atoms in molecules (AIM) and the non-covalent interaction index (NCI) method, which allowed discussion of possible interactions between the substituents and N/NH endocyclic as well as =O/-OH exocyclic groups. The nitro ","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Oct","modification":"2025-04-22T19:07:11.055Z","creation":"2025-04-06T02:38:47.016Z"},"accession":"S-EPMC9656941","cross_references":{"pubmed":["36364066"],"doi":["10.3390/molecules27217240"]}}