Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
Íñigo Iribarren, Cristina Trujillo
Abstract
In this study, a complete exploration of the conformational space of different phase-transfer catalysts by means of computational method benchmarking is presented. For this particular research work, only the most significant and relevant conformational analysis approaches have been chosen to characterize the main Cinchona alkaloid-based phase-transfer catalysts. This particular guiding study aims to rigorously compare the performance of different conformational methods, determining the strengths of each method and providing recommendations regarding suitable and efficient choices of methods for analysis.
Topics & Concepts
BenchmarkingCinchonaSpace (punctuation)Work (physics)Phase (matter)Computer scienceCatalysisPhase spaceBiochemical engineeringChemistryComputational chemistryPhysicsThermodynamicsOrganic chemistryEngineeringBusinessEnantioselective synthesisOperating systemMarketingMicrowave-Assisted Synthesis and ApplicationsMesoporous Materials and CatalysisZeolite Catalysis and Synthesis