Différences entre les versions de « VBTutorial4 »

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= Tutorial n°4 (Friday p.m): State correlation diagrams ( W. Wu's Group)   =
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= Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo ) =
 
== To the Tutors ==
 
== To the Tutors ==
 
'''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]'''
 
'''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]'''
Ligne 18 : Ligne 18 :
  
 
'''Qualitative'''
 
'''Qualitative'''
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* State correlation Diagrams in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems).
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* Some MO-CI > BDO projection ? through Hückel orbitals? (following Sason's suggestion)
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'''Yes, but we could start with H3'''
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* Benzen pi system  dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies.
+
'''Computational'''
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'''Objection : Using two spin-alternant determinants refers to Heisenberg’s spin hamiltonian theory, that we don’t teach.  
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* 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.  
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Differentiating sigma vs sigma + pi energies is a bit off-topic.
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* Butadiene VB & Lewis
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'''
+
* 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)
 +
 
 +
Proposal from Yirong
 +
*1) benzene and formamide - focus is on the structural and energetic impact from conjugation, and how to correlate the results with experimental evidences;
 +
*2) butadiene - focus is on the conjugation in the planar structure and the hyperconjugation in the staggered structure, and their impact on the rotational barrier;
 +
*3) acid-base and H-bonding systems: BLW energy decomposition analyses.
 +
*4) visualize the results. I have been using GaussView and ChemDraw, but other graphical software should be fine with me as well.
 +
*5) Questions from any participant can be discussed and tested on site.
  
 
== Paper Exercices ==
 
== Paper Exercices ==
 +
 
== Hands on Exercice 1 (title) ==
 
== Hands on Exercice 1 (title) ==
 
=== Subject ===
 
=== Subject ===
 
Here is a image example [[File:Allyl_cation_MO.png|thumb|right| 100px|alt=Example alt text |Image example: Allyl Cation MO's]]
 
Here is a image example [[File:Allyl_cation_MO.png|thumb|right| 100px|alt=Example alt text |Image example: Allyl Cation MO's]]
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This is some '''text'''. Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text
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  a line that starts with a blanck character make a sort of box
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Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text
  
 
=== To do ===
 
=== To do ===
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Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text
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Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text
  
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Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text
 
=== Access to files : ===
 
=== Access to files : ===
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[[VBFile 4-1 | title]]
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[[VBFile 3-1 | allyl.bfi, .xmi and orb]]
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[[VBFile 4-2 | title]]
 
  
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[[VBFile 3-2 | butadiene.xmi]]
 
== Hands on Exercice 2 (title) ==
 
== Hands on Exercice 2 (title) ==
  
  
 
== Hands on Exercice 3 (title) ==
 
== Hands on Exercice 3 (title) ==

Version du 25 mai 2012 à 04:10

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Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo )

To the Tutors

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)

Proposal from Yirong

  • 1) benzene and formamide - focus is on the structural and energetic impact from conjugation, and how to correlate the results with experimental evidences;
  • 2) butadiene - focus is on the conjugation in the planar structure and the hyperconjugation in the staggered structure, and their impact on the rotational barrier;
  • 3) acid-base and H-bonding systems: BLW energy decomposition analyses.
  • 4) visualize the results. I have been using GaussView and ChemDraw, but other graphical software should be fine with me as well.
  • 5) Questions from any participant can be discussed and tested on site.

Paper Exercices

Hands on Exercice 1 (title)

Subject

Here is a image example

Example alt text
Image example: Allyl Cation MO's

This is some text. Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text 

 a line that starts with a blanck character make a sort of box

Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

To do

Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

Access to files :

allyl.bfi, .xmi and orb

butadiene.xmi

Hands on Exercice 2 (title)

Hands on Exercice 3 (title)

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