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A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters
DFT benzene oxidation phenol N2O Fe-ZSM-5 Co-ZSM-5
2010/4/8
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)4AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZS...
Activation of Light Alkanes on Pure and Fe and Al Doped Silica Clusters: A Density Functional and ONIOM Study
C-H bond activation methane ethane, silica Fe doping Al doping density functional DFT ONIOM
2010/4/16
C-H bond activation was studied by use of density functional theory (DFT) and ONIOM calculations as implemented in Gaussian 2003 at the B3LYP level utilising 6-31G* as the basis set for Si, Al, and Fe...
十顶点闭式杂硼烷结构的密度泛函研究（Density Functional Studies on Structures of Close Heteroboranes）
十顶点闭式杂硼烷 构型稳定性 位置异构体 几何构型
2010/8/18
运用G96PW91/6-31+G(3d,2p)方法研究十顶点闭式杂硼烷及其位置异构体的稳定性，为实验合成提供理论预测。就原子半径、电负性等对构型稳定性的影响，杂原子占据a和e位形成的位置异构体的稳定性差异等问题，进行稳定化能、几何构型、NBO原子电荷等的比较，得出了有意义的结论。原子半径小的杂原子易占据a位，形成的杂硼烷稳定性高。电负性大的原子有较强的吸引电子能力，与多个原子的结合能力减弱，价电子...