njit-etd2003-111 - New Jersey Institute of Technology

TABLE OF CONTENTS
(Continued)
Chapter
Page
6.2.2 Determination of Entropy and Heat Capacity 150
6.2.3 High-Pressure Limit A Factor (A00) and Rate Constant (Bo)
Determination 151
6.2.4 Kinetic Analysis 151
6.3 Results and Discussion 152
6.3.1 Geometries 152
6.3.2 Enthalpy of Formation (AHf°298) 160
6.3.3 Entropy (S°(298)) and Heat Capacity (CAST), 300 T/K 1500) 165
6.3.4 Potential Energy Diagram for CH2=CHC01-12 + 02
Reaction System 168
6.3.5 Comparison of CH2=CHC01-12 + 02, C01-12CHO + 02,
CH3C00 + 02 and C2H5 + 02 172
6.3.6 Analysis of Chemical Activation Reaction in Ally! + 02 176
6.4 Summary 180
7 AB INITIAL CALCULATIONS AND THERMOCHEMICAL ANALYSIS ON
CL ATOM ABSTRACTIONS OF CHLORINE FROM CHLOROCARBONS
AND THE REVERSE ALKYL ABSTRACTIONS: CL2 + R. 4--> COIL0 + RCL 181
7.1 Overview 181
7.2 Background 182
7.3 Method 184
7.3.1 Ab initio Calculations on CH3 and C2H5 Plus C12 Reaction
Systems 184
7.3.2 Determination of Enthalpies of Formation 184
7.3.3 Determination of Entropy and Heat Capacity 185
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