Orbital Energy-Based Reaction Analysis of SN2 Reactions
AbstractAn orbital energy-based reaction analysis theory is presented as an extension of the orbital-based conceptual density functional theory. In the orbital energy-based theory, the orbitals contributing to reactions are interpreted to be valence orbitals giving the largest orbital energy variation from reactants to products. Reactions are taken to be electron transfer-driven when they provide small variations for the gaps between the contributing occupied and unoccupied orbital energies on the intrinsic reaction coordinates in the initial processes. The orbital energy-based theory is then applied to the calculations of several
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Tsuneda, T.; Maeda, S.; Harabuchi, Y.; Singh, R.K. Orbital Energy-Based Reaction Analysis of SN2 Reactions. Computation 2016, 4, 23.
Tsuneda T, Maeda S, Harabuchi Y, Singh RK. Orbital Energy-Based Reaction Analysis of SN2 Reactions. Computation. 2016; 4(3):23.Chicago/Turabian Style
Tsuneda, Takao; Maeda, Satoshi; Harabuchi, Yu; Singh, Raman K. 2016. "Orbital Energy-Based Reaction Analysis of SN2 Reactions." Computation 4, no. 3: 23.
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