卤代甲烷HCClnF3-n（n = 0 - 3）与二甲醚、环氧乙烷和丙酮形成的C-H...O键合配合物的稳定性：一项实验与理论研究

Stabilities of the C-H...O bonded complexes of the haloforms HCClnF3-n (n = 0-3) with dimethyl ether, oxirane, and acetone: an experimental and theoretical study.

作者信息

Delanoye Sofie N, Herrebout Wouter A, van der Veken Benjamin J

机构信息

University of Antwerp, Department of Chemistry, Groenenborgerlaan 171, B2020 Antwerp, Belgium.

出版信息

J Phys Chem A. 2005 Nov 3;109(43):9836-43. doi: 10.1021/jp051476d.

DOI:10.1021/jp051476d

PMID:16833298

Abstract

Complexation enthalpies of the complexes of the haloforms HCCl(n)F(3-)(n) (n = 0-3) with dimethyl ether, oxirane, and acetone have been determined in liquid krypton and/or liquid argon using infrared spectroscopy. The same quantities were derived starting from ab initio complexation energies, calculated at the MP2=FULL/aug-cc-VTZ level, and by correcting these energies for thermodynamic and solvent contributions. The two sets of data are compared and discussed.

摘要

利用红外光谱法，在液态氪和/或液态氩中测定了卤仿HCCl(n)F(3 - n)（n = 0 - 3）与二甲醚、环氧乙烷和丙酮形成的配合物的络合焓。从在MP2=FULL/aug-cc-VTZ水平计算得到的从头算络合能出发，并对这些能量进行热力学和溶剂贡献的校正，得出了相同的量。对这两组数据进行了比较和讨论。