PRELIMINARY THEORETICAL-STUDY OF PERFLUORODIMETHYL ETHER AND ITS PROTONATED FORM

被引：7

作者：

FONTAINE, M

DELHALLE, J

DEFRANCESCHI, M

LECAYON, G

BOISSEL, J

机构：

[1] CTR ETUD SACLAY, DSM, DRECAM, SRSIM, F-91191 GIF SUR YVETTE, FRANCE

[2] SOC SOURIAU, F-78035 VERSAILLES, FRANCE

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年 / 46卷 / 01期

关键词：

D O I：

10.1002/qua.560460117

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

3-21G RHF calculations on (CF3)2O and (CF3)2OH+ 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 (CF3)2OH+ fragmentation provide a preliminary basis to understand problems raised by lubricant degradation.

引用

页码：171 / 181

页数：11

共 20 条

[1]

Amos R. D., 1987, ADV CHEM PHYS, V67, P99

[2]

[Anonymous], 1986, AB INITIO MOL ORBITA

[3] EQUILIBRIUM STRUCTURES, PROTON AFFINITIES, AND IONIZATION-POTENTIALS OF THE FLUOROACETONES [J].