(Pre)association as a crucial step for computational prediction and analysis of the catalytic activity of σ-hole donating organocatalysts
Denis A. Polonnikov, Mikhail V. Il’in, Yana V. Safinskaya, Irina S. Aliyarova, Alexander S. Novikov, Dmitrii S. Bolotin
Abstract
A suitable model for computational study giving reliable estimation of the catalytic effect of σ-hole donating organocatalysts is suggested.
Topics & Concepts
ChemistryCatalysisAssociation (psychology)Combinatorial chemistryComputational chemistryOrganic chemistryPsychologyPsychotherapistAsymmetric Synthesis and CatalysisMachine Learning in Materials ScienceCrystallography and molecular interactions