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Trinity College Dublin

DFT of organic molecules on Silicon and related surfaces

Research Field: 
Chemistry
Resource Type: 
Storage
Resource Type: 
Compute
Resource Class: 
C
Lead PI: 
Prof. John Boland
Abstract: 
We consider the reaction of 1,3-cyclohexadiene (1,3-CHD) on Si(100) and show that the observed reactivity and stereoselectivity cannot be explained on the basis of thermodynamics. We postulate the existence of secondary orbital interactions (SOIs) and introduce a simple algorithm that examines all possible secondary interactions between the frontier orbitals of the molecule and the surface. In this manner, we demonstrate that SOIs favor a particular molecular configuration, consistent with the experimental observations.
Start Date: 
11/2010
Duration: 
6.00months

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