DFT Study of Structural and Thermodynamic Properties for Polybrominated 5,10-Dihydrophenazines

Autor: Chen Wang, F. J. Abraham, H. Liu, S. Xu, Zheyu Fang
Rok vydání: 2009
Předmět:
Zdroj: International Journal of Thermophysics. 30:1875-1890
ISSN: 1572-9567
0195-928X
DOI: 10.1007/s10765-009-0662-7
Popis: The structural and thermodynamic properties of 75 polybrominated 5,10-dihydrophenazines (PBDPs) in the ideal gas state at 298.15K and 1.013 × 105 Pa have been calculated at the B3LYP/6-31G* level using the Gaussian 03 program. The isodesmic reactions are developed to calculate the standard enthalpy of formation (ΔfHθ) and standard free energy of formation (ΔfGθ) of PBDP congeners. The relationships of these thermodynamic parameters with the number and position of the Br atom substitution (NPBS) are discussed, and it is found that there exists a high correlation between thermodynamic parameters and NPBS. In addition, the correlations between structural parameters and NPBS are discussed. High correlations were found between the energy of the highest occupied molecular orbital (EHOMO), the most negative atomic partial charge in the molecule (q−) and NPBS, and all R2 values are larger than 0.90.
Databáze: OpenAIRE
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