Uncatalyzed 1,4-hydrogenation of polycyclic aromatic hydrocarbons: A computational study

Journal of Molecular Structure: THEOCHEM

Volumn 811, Issue 1-3, 2007, Pages 13-17

  Zhong, George ^a   Chan, Bun ^a   Radom, Leo ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Bell Evans Polanyi principle; Density functional theory calculations; Hammond postulate; Hydrogenation; Polycyclic aromatic hydrocarbons

Indexed keywords

EID: 34248167122     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.02.030     Document Type: Article

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36. We note that barriers and reaction enthalpies for 1,4-hydrogenation reactions at [1,2]-sites and [1,3]-sites are very similar, indicating that there are effects additional to the simple considerations presented here that influence the relative barriers and reaction enthalpies.