{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Xie F"],"funding":["Natural Sciences and Engineering Research Council of Canada","University of Alberta","PRIN 2017","European Union Horizon 2020","MIUR PRIN 2015","Compute Canada","Canada Research Chairs"],"pagination":["22427-22430"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7984290"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["59(50)"],"pubmed_abstract":["The chirality controlled conformational landscape of the trimer of propylene oxide (PO), a prototypical chiral molecule, was investigated using rotational spectroscopy and a range of theoretical tools for conformational searches and for evaluating vibrational contributions to effective structures. Two sets of homochiral (PO)<sub>3</sub> rotational transitions were assigned and the associated conformers identified with theoretical support. One set of heterochiral (PO)<sub>3</sub> transitions was assigned, but no structures generated by one of the latest, advanced conformational search codes could account for them. With the aid of a Python program, the carbon atom backbone and then the heterochiral (PO)<sub>3</sub> structure were generated using <sup>13</sup> C isotopic data. Excellent agree"],"journal":["Angewandte Chemie (International ed. in English)"],"pubmed_title":["Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer."],"pmcid":["PMC7984290"],"funding_grant_id":["2017A4XRCA","2015F59J3R","676531"],"pubmed_authors":["Hazrah AS","Xie F","Fuse M","Jager W","Barone V","Xu Y"],"additional_accession":[]},"is_claimable":false,"name":"Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.","description":"The chirality controlled conformational landscape of the trimer of propylene oxide (PO), a prototypical chiral molecule, was investigated using rotational spectroscopy and a range of theoretical tools for conformational searches and for evaluating vibrational contributions to effective structures. Two sets of homochiral (PO)<sub>3</sub> rotational transitions were assigned and the associated conformers identified with theoretical support. One set of heterochiral (PO)<sub>3</sub> transitions was assigned, but no structures generated by one of the latest, advanced conformational search codes could account for them. With the aid of a Python program, the carbon atom backbone and then the heterochiral (PO)<sub>3</sub> structure were generated using <sup>13</sup> C isotopic data. Excellent agree","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Dec","modification":"2025-04-05T15:26:03.416Z","creation":"2025-04-05T15:26:03.416Z"},"accession":"S-EPMC7984290","cross_references":{"pubmed":["32896062"],"doi":["10.1002/anie.202010055"]}}