Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH_3-xCH₂F_xOH, CH₃CH_2-xF_xOH  

作　　者：Hebah M. Abdel-Wahab Joseph W. Bozzelli Hebah M. Abdel-Wahab;Joseph W. Bozzelli(Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, New Jersey, USA)

机构地区：[1]Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, New Jersey, USA

出　　处：《Open Journal of Physical Chemistry》2021年第2期13-53,共41页物理化学期刊（英文）

摘　　要：Structures and thermochemical properties of these species were determined by the gaussian M-062x/6-31 + g (d, p) calculation enthalpies of formation for 19 fluorinated ethanol and some radicals were calculated with a popular <span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><i></i></span></span></span></span></span></span><i><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><i><span style="font-family:Verdana;">Ab initio</span></i></span></span></span></span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><i><span style="font-family:Verdana;"></span></i></span></span></span></span></span></i><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"> and density functional theory methods: The gaussian M-062x/6-31</span></span></span></span></span></span><span><span><span><span><span><span style="font-family:;" "=""> </span></span></span></span></span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;">+ g (d, p) via several series of isodesmic reactions. Entropies (S298</span></span></span></span></span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;">°K</span></span></span></span></span></span><span style="font-family:VerdanaStructures and thermochemical properties of these species were determined by the gaussian M-062x/6-31 + g (d, p) calculation enthalpies of formation for 19 fluorinated ethanol and some radicals were calculated with a popular <span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><i></i></span></span></span></span></span></span><i><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><i><span style="font-family:Verdana;">Ab initio</span></i></span></span></span></span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><i><span style="font-family:Verdana;"></span></i></span></span></span></span></span></i><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"> and density functional theory methods: The gaussian M-062x/6-31</span></span></span></span></span></span><span><span><span><span><span><span style="font-family:;" "=""> </span></span></span></span></span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;">+ g (d, p) via several series of isodesmic reactions. Entropies (S298</span></span></span></span></span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;"><span style="font-family:Verdana;">°K</span></span></span></span></span></span><span style="font-family:Verdana

关 键 词：Thermo-Chemistry Enthalpy Fluorinated Ethanol’s Thermochemical Properties 

分 类 号：O17[理学—数学]