Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.

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)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 agree

SUBMITTER: Xie F 

PROVIDER: S-EPMC7984290 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature