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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.

Hands on Exercice 1 (title)

Subject

Here is a image example

Image example: Allyl Cation MO's

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

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To do

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Access to files :

allyl.bfi, .xmi and orb

butadiene.xmi