SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
King Abdullah University of Science and Technology · Universitat de Girona · +2 more institutions
Abstract
Developing more efficient catalysts remains one of the primary targets of organometallic chemists. To accelerate reaching this goal, effective molecular descriptors and visualization tools can represent a remarkable aid. Here, we present a Web application for analyzing the catalytic pocket of metal complexes using topographic steric maps as a general and unbiased descriptor that is suitable for every class of catalysts. To show the broad applicability of our approach, we first compared the steric map of a series of transition metal complexes presenting popular mono-, di-, and tetracoordinated ligands and three classic zirconocenes. This comparative analysis highlighted similarities and differences between…
Citation impact
- FWCI
- 48.71
- Percentile
- 100%
- References
- 66
Authors
8- LFLaura FaliveneCorresponding
King Abdullah University of Science and Technology
- RCRaffaele Credendino
King Abdullah University of Science and Technology
- APAlbert Poater
Universitat de Girona, King Abdullah University of Science and Technology
- APAndrea Petta
University of Salerno
- LSLuigi Serra
University of Salerno
Topics & keywords
- Steric effects
- Chemistry
- Catalysis
- Combinatorial chemistry
- Computational chemistry
- Stereochemistry
- Organic chemistry