Solvent-polarity-dependent conformation and ESIPT behaviors for 2-(benzimidazol-2-yl)-3-hydroxychromone: a novel dynamical mechanism
Jinfeng Zhao, Bing Jin, Zhe Tang
Abstract
searching the transition state (TS) and performing intrinsic reaction coordinate (IRC) simulations, we further checked the ESIPT mechanism. Through gaining insights in spectral variations in solvents, we uncovered the solvent-polarity-dependent spectral behaviors. We sincerely hope this work will not only help clarify the solvent-polarity-regulated dynamical behaviors of BI3HC but also pave the way for further explorations and applications of other 3-hydroxychromone derivatives.
Topics & Concepts
Solvent polarityPolarity (international relations)ChemistrySolventMechanism (biology)Transformation (genetics)Work (physics)PhotochemistryOrganic chemistryThermodynamicsPhysicsBiochemistryGeneQuantum mechanicsCellMolecular Sensors and Ion DetectionPhotochemistry and Electron Transfer StudiesSynthesis and Properties of Aromatic Compounds