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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Enthalpies of Formation of Dibenzo-p-dioxin and Polychlorinated Dibenzo-p-dioxins Calculated by Density Functional Theory
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Enthalpies of Formation of Dibenzo-p-dioxin and Polychlorinated Dibenzo-p-dioxins Calculated by Density Functional Theory

机译：密度泛函理论计算二苯并-对-二恶英和多氯代二苯并-对-二恶英的形成焓

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摘要

The enthalpies of formation for gaseous dibenzo-p-dioxin and 75 polychlorinated dibenzo-p-dioxin congeners were calculated at the B3LYP density functional theory level using isodesmic reactions. Calculated values are compared with experimental data for dibenzo-p-dioxin, 1-chlorodibenzo-p-dioxin, 2-chlorodibenzo-p-dioxin, and 2,3-dichlorodibenzo-p-dioxin as well as with previous results from group additivity estimations and theoretical calculations. The calculated enthalpy of formation of dibenzo-p-dioxin, -52.8 ± 3.0 kJ/mol, is in good agreement with the recent experimental value of -50.1 ± 2.2 kJ/mol, whereas the discrepancies from experimental data for chlorinated dibenzo-p-dioxins range from 2 to 20 kJ/mol. The uncertainties of calculated enthalpies of formation are estimated to be from 3 to 30 kJ/mol.
机译：气态二苯并-对-二恶英和75个多氯代二苯并-对-二恶英同系物的形成焓是通过等渗反应在B3LYP密度泛函理论水平上计算的。将计算值与二苯并-对-二恶英，1-氯二苯并-对二恶英，2-氯二苯并-对二恶英和2,3-二氯二苯并-对二恶英的实验数据进行比较，并与先前的组加和估计结果进行比较和理论计算。计算得出的二苯并-p-二恶英的形成焓为-52.8±3.0 kJ / mol，与最近的实验值-50.1±2.2 kJ / mol吻合良好，而氯化二苯并-p-二恶英的实验数据存在差异二恶英的范围为2至20 kJ / mol。计算的形成焓的不确定性估计为3至30 kJ / mol。

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