Sökning: "frustrated lewis pairs"
Hittade 3 avhandlingar innehållade orden frustrated lewis pairs.
1. Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling
Sammanfattning : Mechanisms of reactions of the frustrated Lewis pairs (FLPs) with carbon dioxide (CO2) and hydrogen (H2) are studied by using quantum chemical modelling. FLPs are relatively novel chemical systems in which steric effects prevent a Lewis base (LB) from donating its electron pair to a Lewis acid (LA). LÄS MER
2. Theoretical modeling of metal- and enzyme catalyzed transformations
Sammanfattning : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. LÄS MER
3. Dynamical Analysis of Chemical Activity of Sterically Encumbered Lewis acid/base Pairs
Sammanfattning : This licentiate thesis is about the dynamics analysis of chemical reactions involving a stoichiometric mixture of sterically hindered Lewis base (LB) and Lewis acid (LA) – the so-called frustrated Lewis pairs (FLPs). The tool for dynamical description of chemical reactions is the ab initio molecular dynamics (AIMD) simulations together with the calculation of minimum energy paths (MEPs) on the potential energy surfaces (PESs). LÄS MER