Thermochemical properties and relative stability of polychlorinated biphenyls.
Thermochemical properties and relative stability of polychlorinated biphenyls.
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DOI：
10.1016/j.etap.2007.10.010
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发表时间：
2008-03
影响因子：
4.3
通讯作者：
M. Bureš;V. Pekárek;T. Ocelka
中科院分区：
文献类型：
--
作者：
M. Bureš;V. Pekárek;T. Ocelka
通过Benson贡献法和从头计算获得了所有209种多氯联苯在理想气态下的热化学量（生成焓和吉布斯能、熵和摩尔热容）和二面角值。二、三和四邻氯联苯与世界卫生组织非邻和单邻氯联苯的特性有关，这些物质对人体具有潜在毒性。
The values of thermochemical quantities (enthalpy and Gibbs energy of formation, entropy and molar heat capacity) in the ideal gas state and dihedral angles for all 209 polychlorinated biphenyls were obtained by the Benson contribution method and ab initio calculations. The di-, tri- and tetra-ortho-chlorinated biphenyls are related with properties of WHO non-ortho- and mono-ortho-biphenyls in connection with their potential human toxicities.