AN EXAMINATION OF THE HEATS OF FORMATION FOR CH3CO AND CF3CO RADICALS

被引：16
|
作者：
FRANCISCO, JS
ABERSOLD, NJ
机构：
[1] Department of Chemistry, Wayne State University, Detroit
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 04期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(91)80265-Y
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 heats of formation for CH3CO and CF3CO molecules have been determined using ab initio molecular orbital calculations from isodesmic schemes. The heat of formation for CH3CO has been calculated as -4.2 +/- 2 kcal mol-1, which is in good agreement with experiment and that for CF3CO as -139.9 +/- 2 kcal mol-1 at 298 K.
引用
收藏
页码：354 / 359
页数：6
相关论文
共 50 条
  • [21] LASER-INDUCED FLUORESCENCE SPECTROSCOPY OF THE TRIFLUOROACETYL RADICAL CF3CO
    LI, Z
    FRANCISCO, JS
    MOLECULAR PHYSICS, 1993, 79 (05) : 1127 - 1136
  • [22] Pressure dependence of the rate coefficients and product yields for the reaction of CH3CO radicals with O-2
    Tyndall, GS
    Orlando, JJ
    Wallington, TJ
    Hurley, MD
    INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1997, 29 (09) : 655 - 663
  • [23] Pressure dependence of the rate coefficients and product yields for the reaction of CH3CO radicals with O2
    Natl Cent for Atmospheric Research, Boulder, United States
    Int J Chem Kinet, 9 (655-663):
  • [24] Decomposition of the CF3CO radical: Pressure and temperature dependencies of the rate constant
    Lesclaux, R. (lesclaux@cribx1.u-bordeaux.fr), 2000, Oldenbourg Wissenschaftsverlag GmbH (214):
  • [25] SUR LHYPOTHESE DE LISOMERISATION DU RADICAL CH3CO
    NEIMAN, M
    LOUKOVNIKOV, A
    COMPTES RENDUS HEBDOMADAIRES DES SEANCES DE L ACADEMIE DES SCIENCES, 1958, 247 (20): : 1724 - 1726
  • [26] STUDY OF SYSTEM - CH3CH2CH(C6H5)COOH-(CF3CO)2O-CF3CO2H - RANGE OF EXISTENCE AND EQUILIBRIUM CONSTANT OF FORMATION OF ALPHA-PHENYL-BUTYRIC TRIFLUORACETIC MIXED ANHYDRIDE
    COLLET, H
    COMMEYRA.A
    CASADEVA.A
    BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, 1972, (02): : 765 - &
  • [27] A theoretical study of thermal decomposition of CF3CO, C2F5CO and C3F7CO
    Setokuchi, Osamu
    Kutsuna, Shuzo
    Sato, Masaru
    CHEMICAL PHYSICS LETTERS, 2006, 429 (4-6) : 360 - 364
  • [28] Two modifications of Pd2(μ-CH3COO)2(CH(CH3CO)2)2
    Shusharina, Elena
    Khranenko, Svetlana
    Gromilov, Sergey
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2010, 66 : S192 - S192
  • [29] Unknown Camphor: Regioselective Rearrangement under Acylation in a CF3SO3H/(CF3CO)2O System
    Kovalev, Vladimir
    Shokova, Elvira
    Chertkov, Vyacheslav
    Tafeenko, Victor
    EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2016, 2016 (08) : 1508 - 1512
  • [30] ATMOSPHERIC CHEMISTRY OF CF3COX RADICALS - FATE OF CF3CO RADICALS, THE UV ABSORPTION-SPECTRUM OF CF3C(O)O-2 RADICALS, AND KINETICS OF THE REACTION CF3C(O)O-2+NO-]CF3C(O)O+NO2
    WALLINGTON, TJ
    HURLEY, MD
    NIELSEN, OJ
    SEHESTED, J
    JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (22): : 5686 - 5694
12345