{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Gatti C"],"funding":["Danmarks Grundforskningsfond"],"pagination":["E4409"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7582854"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["25(19)"],"pubmed_abstract":["Positive electrostatic potential (V) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich sites to form noncovalent interactions. Factors impacting σ- and π-holes may thus be monitored in terms of the shape and values of the resulting V. Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contributions, a task here achieved by extending the Bader-Gatti source function (SF) for the electron density to V. In this article, this general methodology is applied to a series of 4,4'-bipyridine derivatives containing atoms from Groups VI (S, Se) and VII (Cl, Br), and the pentafluorophenyl group acting as a π-hole. As these molecules are characterized by"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives."],"pmcid":["PMC7582854"],"funding_grant_id":["DNRF93"],"pubmed_authors":["Dessi A","Mamane V","Dallocchio R","Pale P","Weiss R","Cossu S","Gatti C","Aubert E","Peluso P"],"additional_accession":[]},"is_claimable":false,"name":"Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives.","description":"Positive electrostatic potential (V) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich sites to form noncovalent interactions. Factors impacting σ- and π-holes may thus be monitored in terms of the shape and values of the resulting V. Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contributions, a task here achieved by extending the Bader-Gatti source function (SF) for the electron density to V. In this article, this general methodology is applied to a series of 4,4'-bipyridine derivatives containing atoms from Groups VI (S, Se) and VII (Cl, Br), and the pentafluorophenyl group acting as a π-hole. As these molecules are characterized by","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Sep","modification":"2025-04-27T02:09:12.604Z","creation":"2020-10-31T09:59:31Z"},"accession":"S-EPMC7582854","cross_references":{"pubmed":["32992941"],"doi":["10.3390/molecules25194409"]}}