DFT Study on Some Properties of Polybrominated Phenoxathiin 10-Oxides |
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| Authors: | QU Rui-Juan SHI Jia-Qi CHENG Run-Qiu YANG Xi WANG Zun-Yao |
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| Institution: | 1. State Key Laboratory of Pollution Control and Resources Reuse,School of the Environment, Nanjing University, Nanjing, Jiangsu 210093, China
2. Information Science and Engineering College of Southeast University, Nanjing, Jiangsu 210096, China |
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| Abstract: | With the B3LYP calculation method of density functional theory(DFT)and the 6-31G* basis set,full optimization calculation was made for phenoxathiin10-oxide(PTO)and 135 polybromine phenoxathiin 10-oxides(PBPTOs)with the Gaussian 03 program and molar heat capacity in constant volume(CVθ)value of each molecule in the standard state was obtained.The relation between CVθ and the substitution position and number of bromine atom(NPBS)was studied,and the results indicated good correlation(R2 = 1.000)between CVθ and NPBS of PBPTO compounds.Based on the output file of Gaussian 03 program,molar heat capacity at constant pressure(Cp,m)of PBPTO compounds from 200 to 1,000 K was calculated with the statistical thermodynamics program,and the correlation equation between Cp,m and temperature(T,T-1 and T-2)was obtained with the least-squares method,and the correlation coefficient of the correlation equation(R2)was 1.000.In addition,based on the partition function of each molecule calculated by vibration analysis,the relative rate constant of formation of each molecule was calculated. |
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| Keywords: | PBPTOs substitution position and number of bromine atom（NPBS） molar heat capacity in constant volume（CVθ） molar heat capacity at constant pressure（Cp m） relative rate constant |
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