Theoretical investigation of the interaction between monohalogenated ethenes and hydrogen peroxide

Our study includes the optimization of the geometries, the calculation of the binding energies and relevant vibrational frequencies along with a natural bond orbital analysis including the charges on the different atoms, the occupation of selected antibonding orbitals and the hyperconjugation energies.
Nội dung trích xuất từ tài liệu:
Theoretical investigation of the interaction between monohalogenated ethenes and hydrogen peroxide