VBTutorial4

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Tutorial n°4 : BLW method & HuLiS program (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

• ?...

Computational

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

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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