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BLW method & HuLiS program

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.

Exercices

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

Exercice 2 (title)

Exercice 3 (title)

Exercice 4 (BH3... NH3) electronics at the B3LYP 6-31G(d) level

BLW energy decomposition analysis can be used to shed light into the nature of intermolecular interactions. Example of NH3∙∙∙BH3. Visualize the polarization and electron transfer effects using the electron density difference (EDD) maps.

1/ Make orbitals of BH3 alone (then NH3) in the geometry of the complex

$DATA
BLW-ED Analysis
C1  1
N   7.0        0.000000    0.000000    0.728869
H   1.0        0.000000    0.951707    1.095972
H   1.0        0.824202   -0.475853    1.095972
H   1.0       -0.824202   -0.475853    1.095972
B   5.0        0.000000    0.000000   -0.934793
H   1.0        0.000000   -1.170908   -1.238679
H   1.0       -1.014036    0.585454   -1.238679
H   1.0        1.014036    0.585454   -1.238679 
 $END

2/ Let converged fragment orbitals, to polarize in the full complex.

3/ Let delocalize. This is just a standard DFT calculation.

Remark :

all input files are there

VBTutorial4

Sommaire