Development and Application of Combined Quantum Mechanical and Molecular Mechanical Methods
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چکیده
ion reaction is a hydroxo intermediate and a radical. Therefore, the obtained TS geometry is reasonable. In this view, the H atom at the active site should be closer to O atom than to the C atom. Inspection of the spin density of the RS and TS shows that there Figure 3-8. Visualization of spin densities in TS
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تاریخ انتشار 2016