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Preliminary theoretical study of perfluorodimethyl ether and its protonated form
Author(s) -
Fontaine Michèle,
Delhalle Joseph,
Defranceschi Mireille,
Lécayon Gérard,
Boissel Jacques
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560460117
Subject(s) - protonation , ether , chemistry , molecule , computational chemistry , energetics , fragmentation (computing) , proton affinity , organic chemistry , thermodynamics , ion , physics , computer science , operating system
3‐21 G RHF calculations on (CF 3 ) 2 O and (CF 3 ) 2 OH + molecules are carried out to assess the changes induced in the molecular properties of ether links in poly (perfluoro ethers) interacting with acid sites at contact surfaces. Geometry of the species, vibrational frequencies, proton affinity, and energetics of the (CF 3 ) 2 OH + fragmentation provide a preliminary basis to understand problems raised by lubricant degradation. © 1993 John Wiley & Sons, Inc.