文档介绍：
取代乙烷交叉式和重叠式稳定性的密度泛
函理论研究
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(浙江省台州学院医药化工学院)
摘要:在密度泛函 DFT/B3LYP 理论水平优化结构,结合−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=),交换能差值(ΔEx)与ΔE 相关回归系数次之(R2=)。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=),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=。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。
关键词:取代乙烷;交叉式;重叠式;稳定性;密度泛函
中图分类号:
Theoretical study for replace ethane crossbar/overlapping:
Density functional stability
WANG Sailong, ZHONG Aiguo
(School of Pharmaceutical and Chemical Engineering,Taizhou University,Tai Zhou,318000)
Abstract: Optimizing the structure in the density functional theory DFT/B3LYP level, combined
-pVDZ basis set to replace the 17 kinds of ethane crossbar with overlapping of electron energy.
The results showed that the highest (R2 = ), exchange energy difference (ΔEx) correlation energy
difference (ΔEc) and total energy difference (ΔE) correlation regression coefficient regression
coefficient associated with ΔE followed (R2 = ). Select ΔEc and ΔEx on ΔE multivariate linear
regression, correlation and regression coefficients obtained their (R2 = ), and then fitting formula
ΔE (actual), and with the calculated ΔE (theoretical) linear fit to give its correlation and regression
coefficient R2 = . We believe that the crossbar with a substituted ethane