Différences entre les versions de « VBTutorial3 »
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[[VB_workshop_tutorials_program|Return to the program]] | [[VB_workshop_tutorials_program|Return to the program]] | ||
= Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo ) = | = Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo ) = | ||
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| + | '''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]''' | ||
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| + | Philippe's remark on the initially proposed tutorial. are included in '''bold'''. | ||
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| + | '''Qualitative''' | ||
| + | Some MO-CI > BDO projection ? through Hückel orbitals? (following Sason's suggestion) | ||
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| + | '''Computational''' | ||
| + | * Formamid VB & BDO : Evaluate '''vertical''' Resonance energy (at a fixed planar geometry) : VB (2 confs, effect of adding the third [(+)N. .C :O(-)] ), B. Distorded Orb. (1 conf (major Lewis Structure) + effect of adding a second conf) + Comparison to thioformamid : same work. | ||
| + | * Butadiene VB & Lewis | ||
| + | * Allyl radical and cation : MO, VB & Lewis (Do these two in VB, BLW and with HuLiS) | ||
| + | * BLW 1 exercice to be proposed by Yirong (Hyperconjugation?) | ||
| + | Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis) | ||
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== Paper Exercices == | == Paper Exercices == | ||
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== Hands on Exercice 1 (title) == | == Hands on Exercice 1 (title) == | ||
=== Subject === | === Subject === | ||
Version du 20 avril 2012 à 19:57
Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo )
Sason remarks and prospective 2 hours talk +
Philippe's remark on the initially proposed tutorial. are included in bold.
Qualitative Some MO-CI > BDO projection ? through Hückel orbitals? (following Sason's suggestion)
Computational
- Formamid VB & BDO : Evaluate vertical Resonance energy (at a fixed planar geometry) : VB (2 confs, effect of adding the third [(+)N. .C :O(-)] ), B. Distorded Orb. (1 conf (major Lewis Structure) + effect of adding a second conf) + Comparison to thioformamid : same work.
- Butadiene VB & Lewis
- Allyl radical and cation : MO, VB & Lewis (Do these two in VB, BLW and with HuLiS)
- BLW 1 exercice to be proposed by Yirong (Hyperconjugation?)
Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis)
Paper Exercices
Hands on Exercice 1 (title)
Subject
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