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| Name : |
Michael Anthony Whitehead * |
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| Affiliation: |
McGill University, Department of Chemistry and |
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| Department: |
Concordia University, Centre for Research in Molecular Modelling |
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Canada |
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Talk
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05-03 |
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E-mail: |
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| Session: |
5- Chemistry and Computer Algebra |
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Schedule:
Room: |
Saturday, 8:30
B-2624 |
| Related website: |
http://whitehead-group.mcgill.ca/ |
Title of
presentation: |
Molecular Orbital Modelling of Dendrimers, and Nanotubes.
To get slides of presentation |
| Abstract: |
To get slides of presentation and to get information on publication of a paper regarding this talk.
Classical Mechanical Methods for calculating Molecular Structure and
Quantum Mechanical methods for calculating Molecular Electronic
Properties are reviewed. Appropriate Theoretical Techniques are used to
investigate drendritic molecules containing silicon (Si) made from
3,5-dihydroxybenzyl alcohol (DBHA), and tin (Sn) dendrimers made from
1,3,5 tri ethynyl benzene (TEB) as well as purely organic dendrimers of
(TEB). Nanotubes formed from SMA (poly (styrene alt.maleic anhydride)
[3] and from an imide derivative (SMI) [4] are considered. Finally the
effect of water on the calcium carbonate CaCO3 Aragonite crystal (100)
face is considered and contrasted with the effect of water on the (10.4)
face of CaCO3 Calcite crystal. |