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Hydration of a Chiral Molecule: The Propylene Oxide⋅⋅⋅(Water) 2 Cluster in the Gas Phase
Author(s) -
Su Zheng,
Xu Yunjie
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200701966
Subject(s) - conformational isomerism , chemistry , ternary operation , molecule , aqueous solution , cluster (spacecraft) , ab initio quantum chemistry methods , ab initio , propylene oxide , oxide , crystallography , spectroscopy , ethylene oxide , organic chemistry , physics , computer science , copolymer , programming language , polymer , quantum mechanics
Bridging the gap between a binary system and a solute in aqueous solution: Conformers of the ternary cluster propylene oxide (PO)⋅⋅⋅(H 2 O) 2 were studied using rotational spectroscopy and high‐level ab initio calculations. The experimental observation shows that the anti conformer is favored over the syn conformer, opposite to what was detected for PO⋅⋅⋅H 2 O, but in accord with what was predicted for PO in water.