biostudies-literatureXie FNatural Sciences and Engineering Research Council of CanadaUniversity of AlbertaPRIN 2017European Union Horizon 2020MIUR PRIN 2015Compute CanadaCanada Research Chairs22427-22430https://www.ebi.ac.uk/biostudies/studies/S-EPMC7984290biostudies-literatureUnknown59(50)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)₃ rotational transitions were assigned and the associated conformers identified with theoretical support. One set of heterochiral (PO)₃ 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)₃ structure were generated using ¹³ C isotopic data. Excellent agreeAngewandte Chemie (International ed. in English)Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.PMC79842902017A4XRCA2015F59J3R676531Hazrah ASXie FFuse MJager WBarone VXu YfalseDiscovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.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)₃ rotational transitions were assigned and the associated conformers identified with theoretical support. One set of heterochiral (PO)₃ 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)₃ structure were generated using ¹³ C isotopic data. Excellent agree2020-01-01T00:00:00Z2020 Dec2025-04-05T15:26:03.416Z2025-04-05T15:26:03.416ZS-EPMC79842903289606210.1002/anie.202010055