Student in the Chemical and Biological Systems Simulation Laboratory

Field: Chemical sciences

Results of the competition:

The competition was not solved.


Project title: Anionic, cationic and mesoionic analogues of N-heterocyclic carbenes in homogenous catalysis, SONATA BIS, NCN

Project description: The main part of this project consists of the design and modelling of new anionic, cationic and mesoionic N-heterocyclic carbene derivatives, which can be used as transition metal complexing agents to produce new catalysts. We will focus on ruthenium-based complexes as candidates for efficient metathesis, hydrogenation, transfer hydrogenation and hydrosilylation catalytic reactions. For these complexes we will computationally explore all possible catalytic reactions paths and degradation paths and select the best candidates for efficient catalysts for the synthesis. The second theme of this proposal is the development of new computational methods to accurately describe newly designedcomplexes not only at the atomic level but also at the nano/mesoscale level. This task will be carried out in an interdisciplinary team consisting of scientists, experts in rational design and modeling of transition metal complexes, organometallic chemistry and physics.

More information available at: and in the attachment

Deadline: 15/04/2020

Attachment: download

Tags: Computational chemistry, catalysis