Influence of fluorine substitution on the structures and thermochemistry of chloride ion-ether complexes in the gas phase

被引：6

作者：

Bogdanov, B ^{[1
]}

Lee, HJS ^{[1
]}

McMahon, TB ^{[1
]}

机构：

[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 2001年 / 210卷 / 1-3期

基金：

加拿大自然科学与工程研究理事会;

关键词：

chloride ion-(fluorinated) ether complexes; structures; thermochemistry; PHPMS; ab initio computations;

D O I：

10.1016/S1387-3806(01)00404-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The thermochemistry of the chloride ion clustering onto dimethyl ether, diethyl ether, and three fluorinated ethers (CH3OCF3, (CF2H)(2)O, and CF3OCF2H) under thermal equilibrium conditions has been determined using pulsed-ionization high pressure mass spectrometry. The standard enthalpy (DeltaH degrees) and entropy change (DeltaS degrees) values obtained indicate a variety of different types of bonding in these complexes. The mode of binding is mainly determined by the number of fluorine atoms present and by the substitution pattern. In addition ab initio computational methods have been used to obtain more insight into the structures and energetics. DeltaH degrees (298) value calculated at the MP2/[6-311 ++ G(3df,3pd)/6-311 + G(2df,p)]//MP2/ [6-31 + G(d)/6-31G(d)] level of theory show excellent agreement with the experimentally obtained DeltaH degrees values. (C) 2001 Elsevier Science BN.

引用

页码：387 / 402

页数：16

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