XIAO Fangzhu,PENG Guowen,NIE Changming,YANG Shengyuan" />
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XIAO Fangzhu,PENG Guowen,NIE Changming,YANG Shengyuan
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肖方竹,彭国文,聂长明,杨胜园
Abstract:
With density functional theory(DFT),all 209 possible molecular space structure patterns of polychlorinated diphenyl ethers(PCDEs)were optimized and the frequency was analyzed at the B3LYP/6-31+G(d)level and the topological distance matrix was built with the space topological distance among atoms. A new group of quantum topological indices PX1 and PX2 was introduced based on the topological distance matrix,and the branch vertex of atoms in a molecule was put forward by coloring atoms in the molecular graph with equilibrium electro-negativity. The seven QSPR models between thermodynamic properties,ΔfH ?,ΔfG ?R and ΔfG ?,and the quantum topological indices PX1 and PX1、PX2。采用多元线性回归技术建立联苯醚和209种可能结构的多氯联苯醚PCDEs 3种少见报道的热力学性质——标准生成热、标准生成自由能和相对自由能与PX1、PX2的定量关系拓扑模型,并用该模型分别对不同热力学性质进行预测与估算。结果表
XIAO Fangzhu,PENG Guowen,NIE Changming,YANG Shengyuan. Prediction of thermodynamic properties of PCDEs with quantum topological indices[J]. .
肖方竹,彭国文,聂长明,杨胜园. 量子拓扑指数法预测多氯联苯醚的热力学性质 [J]. CIESC Journal.
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https://hgxb.cip.com.cn/EN/Y2011/V62/I7/1808