Orbital Energy-Based Reaction Analysis of SN2 Reactions
An 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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2016-07-01
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| Series: | Computation |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2079-3197/4/3/23 |