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Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer
Author(s) -
Xie Fan,
Fusè Marco,
Hazrah Arsh S.,
Jäger Wolfgang,
Barone Vincenzo,
Xu Yunjie
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202010055
Subject(s) - conformational isomerism , trimer , chemistry , chirality (physics) , propylene oxide , dipole , computational chemistry , ternary operation , molecule , crystallography , ethylene oxide , physics , organic chemistry , symmetry breaking , chiral symmetry breaking , dimer , quantum mechanics , computer science , nambu–jona lasinio model , copolymer , programming language , polymer
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 agreement between theoretical and experimental rotational constants and relative dipole moment components of all three conformers was achieved, especially after applying vibrational corrections to the rotational constants.