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Full-Text Articles in Physical Sciences and Mathematics
Structures, Intermolecular Rotation Barriers, And Thermodynamic Properties Of Chlorinated Methanols And Chlorinated Methyl Hydroperoxides, Hongyan Sun
Theses
Thermochemical property data on chlorinated methanols and methyl hydroperoxides are important in oxidation, combustion and atmospheric photochemistry of chlorocarbons, Enthalpy, entropy, and heat capacities are determined for three chlorinated methanols and three chlorinated methyl hydroperoxides using density frnctional, B3LYP/6-31G(d,p), B3LYP/6-311+G(3df,2p), ab initio QCISD(T)/6-31G(d,p) and the composite CBSQ/B3LYP/6-31G(d,p) calculation methods. Molecular structures and vibration frequencies are determined at the B3LYP/6-31G(d,p) density functional calculation level. Vibration frequencies are scaled for zero point energies and for thermal corrections. ΔH°f 298 are determined at each calculation level using the ΔHrxn,298 with known enthalpies of other reactants and products in each of five …
Thermodynamic Properties Of Chlorocarbons And Kinetic Analysis For A- And B -Addition Of Oh+C2h3cl, Li Zhu
Thermodynamic Properties Of Chlorocarbons And Kinetic Analysis For A- And B -Addition Of Oh+C2h3cl, Li Zhu
Theses
Thermodynamic properties, ΔHf°298, S°298 and Cp(T) 300≤T/K≤1500, for C1, C2 chlorocarbons are calculated by AM1 and PM3 in MOPAC6, then compared with the literature data. AM1- and PM3-derived S°298 and Cp(T) (300≤T/K≤1500) are found to be consistent with the literature (Rd ≤ ± 5%). ΔHf°298 of CH2Cl2, CH2ClCH2Cl, CH2ClCHCl2, CHCl2CHCl2, and C2Cl4 and C2Cl2 calculated by PM3 as well as ΔHf°298 of CCl4, C2HCl3, …