取代乙烷交叉式和重叠式稳定性的密度泛函理论研究
首发时间:2013-12-04
摘要:在密度泛函DFT/B3LYP理论水平优化结构,结合Aug?CC?pVDZ基组计算了17种取代乙烷交叉式与重叠式的电子能量。结果发现,相关能差值(ΔEc)与总能量差值(ΔE)的相关回归系数最高(R2=0.95),交换能差值(ΔEx)与ΔE相关回归系数次之(R2=0.93)。选择ΔEc与ΔEx对ΔE进行多元线性拟合,得到其相关回归系数(R2=0.95),再用拟合公式计算ΔE(实际), 并与计算得到的ΔE(理论)进行线性拟合, 得到其相关回归系数R2=0.95。我们认为, 交叉式取代乙烷的构象稳定性主要起源于其分子内的相关能(Ec)和交换能(Ex)作用。
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Theoretical study for replace ethane crossbar/overlapping: Density functional stability
Abstract:Optimizing the structure in the density functional theory DFT/B3LYP level, combined Aug-CC-pVDZ basis set to replace the 17 kinds of ethane crossbar with overlapping of electron energy. The results showed that the highest (R2 = 0.95), exchange energy difference (ΔEx) correlation energy difference (ΔEc) and total energy difference (ΔE) correlation regression coefficient regression coefficient associated with ΔE followed (R2 = 0.93). Select ΔEc and ΔEx on ΔE multivariate linear regression, correlation and regression coefficients obtained their (R2 = 0.95), and then fitting formula ΔE (actual), and with the calculated ΔE (theoretical) linear fit to give its correlation and regression coefficient R2 = 0.95. We believe that the crossbar with a substituted ethane stability depends on correlation energy (Ec) and the energy exchange (Ex).
Keywords: Replace ethane crossbar overlapping stability DFT
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