{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Kumar S"],"funding":["Ministerio de Universidades","Spanish Ministerio de Ciencia e Innovación","Fundação para a Ciência e Tecnologia","Spanish National Research Council"],"pagination":["4820"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9369944"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["27(15)"],"pubmed_abstract":["The geometrical effect of chlorine atom positions in polyatomic molecules after capturing a low-energy electron is shown to be a prevalent mechanism yielding Cl<sub>2</sub><sup>-</sup>. In this work, we investigated hexachlorobenzene reduction in electron transfer experiments to determine the role of chlorine atom positions around the aromatic ring, and compared our results with those using <i>ortho</i>-, <i>meta</i>- and <i>para</i>-dichlorobenzene molecules. This was achieved by combining gas-phase experiments to determine the reaction threshold by means of mass spectrometry together with quantum chemical calculations. We also observed that Cl<sub>2</sub><sup>-</sup> formation can only occur in 1,2-C<sub>6</sub>H<sub>4</sub>Cl<sub>2</sub>, where the two closest C-Cl bonds are cleaved whi"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Sensing the <i>ortho</i> Positions in C<sub>6</sub>Cl<sub>6</sub> and C<sub>6</sub>H<sub>4</sub>Cl<sub>2</sub> from Cl<sub>2</sub><sup>-</sup> Formation upon Molecular Reduction."],"pmcid":["PMC9369944"],"funding_grant_id":["PTDC/FIS-AQM/31281/2017","PID2019-104727RBC21","PID2019-104727RB-C21","PD/BD/142846/2018","PD/BD/142831/2018 and COVID/BD/152673/2022","CEFITEC (UIDB/00068/2020)","LINKA20085","RaBBiT, PD/00193/2012","UCIBIO (UIDB/04378/2020)"],"pubmed_authors":["Maihom T","Romero J","Garcia G","Probst M","Limao-Vieira P","Kumar S"],"additional_accession":[]},"is_claimable":false,"name":"Sensing the <i>ortho</i> Positions in C<sub>6</sub>Cl<sub>6</sub> and C<sub>6</sub>H<sub>4</sub>Cl<sub>2</sub> from Cl<sub>2</sub><sup>-</sup> Formation upon Molecular Reduction.","description":"The geometrical effect of chlorine atom positions in polyatomic molecules after capturing a low-energy electron is shown to be a prevalent mechanism yielding Cl<sub>2</sub><sup>-</sup>. In this work, we investigated hexachlorobenzene reduction in electron transfer experiments to determine the role of chlorine atom positions around the aromatic ring, and compared our results with those using <i>ortho</i>-, <i>meta</i>- and <i>para</i>-dichlorobenzene molecules. This was achieved by combining gas-phase experiments to determine the reaction threshold by means of mass spectrometry together with quantum chemical calculations. We also observed that Cl<sub>2</sub><sup>-</sup> formation can only occur in 1,2-C<sub>6</sub>H<sub>4</sub>Cl<sub>2</sub>, where the two closest C-Cl bonds are cleaved whi","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Jul","modification":"2025-04-05T08:55:44.771Z","creation":"2025-02-19T03:32:08.311Z"},"accession":"S-EPMC9369944","cross_references":{"pubmed":["35956769"],"doi":["10.3390/molecules27154820"]}}