Characterization of HOCH2CH2O and its dissociation pathway

被引：13

作者：

Dibble, TS ^{[1
]}

机构：

[1] SUNY Coll Environm Sci & Forestry, Dept Chem, Syracuse, NY 13210 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 301卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)00021-4

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：

The structure of HOCH2CH2O has been studied at the B3LYP/6-31G(d,p) level of theory. Two conformers were found, the more stable of which possesses an intramolecular hydrogen bond. The activation energy for carbon-carbon bond fission was studied using the complete basis set approaches CBS-4 and CBS-q, and modified versions thereof. The low activation barrier of about 8 kcal/mol supports the experimental finding that dissociation is the major fate of the HOCH2CH2O radical at ambient pressure and temperature. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：297 / 302

页数：6

共 19 条

[1]

Atkinson R, 1997, INT J CHEM KINET, V29, P99, DOI 10.1002/(SICI)1097-4601(1997)29:2<99::AID-KIN3>3.0.CO

[2]

2-F

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] ENERGIES OF C2H5O AND C2H5O+ ISOMERS [J].

CURTISS, LA ;

LUCAS, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (08) :3292-3300

[5]

Frisch M.J., 1995, GAUSSIAN 94 REVISION

[6] THE PERFORMANCE OF A FAMILY OF DENSITY FUNCTIONAL METHODS [J].

JOHNSON, BG ;

GILL, PMW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5612-5626

[7] Prediction of bond dissociation energies and transition state barriers by a modified complete basis set model chemistry [J].

Jungkamp, TPW ;

Seinfeld, JH .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (05) :1513-1521

[8] The mechanism of methoxy radical oxidation: Hydrogen abstraction versus trioxy radical formation [J].

Jungkamp, TPW ;

Seinfeld, JH .

CHEMICAL PHYSICS LETTERS, 1996, 263 (3-4) :371-378

[9] The enthalpy of formation of trioxy radicals ROOO (R=H, CH3, C2H5). An ab initio study (vol 257, pg 15, 1996) [J].

Jungkamp, TPW ;

Seinfeld, JH .

CHEMICAL PHYSICS LETTERS, 1996, 259 (5-6) :683-683

[10] The enthalpy of formation of trioxy radicals ROOO (R=H, CH3, C2H5). An ab initio study [J].

Jungkamp, TPW ;

Seinfeld, JH .

CHEMICAL PHYSICS LETTERS, 1996, 257 (1-2) :15-22

← 1 2 →