17th Iranian Physical Chemistry Conference , 2014-10-21

Title : ( Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation )

Authors: Aliyeh Mehranfar , Mohammad Izadyar ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

Abstract

Hydrogenation kinetics and mechanism of NEC was studied. The hydrogenation is performed step by step and the third hydrogenation stage is rate-determining step. Moreover, some analysis on the obtained TSs and reaction mechanism have been presented.

Keywords

Hydrogen storage; Mechanism; Organic liquids; rate determining step; DFT