![It is poster, entitled, "Calix[3]pyrrole Fluxtionality: Computational Insights" (Poster number: #Comp049, Category: #LatinXChemComp ) presented by Dr. Ranajit Saha from the Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar, West Bengal 736101, India
Abstract
Calix[3]pyrrole exhibits fluxionality-induced effects on its 1H-NMR spectra. Calculations using DFT method reveal ring flipping-induced cage transformations with a low energy barrier. Molecular dynamics simulations confirm the continuous fluxional property. Computations elucidate an upfield shift of the N-H protons due to the shielding effects exerted by the π-electrons of the aromatic pyrrole rings. Halide anions form hydrogen bonds with N-H groups, effectively suppressing fluxional behavior.
@LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT
#Comp049 #LatinXChemComp #LatinXChem23 #compchem #theochem #Macrocycles #nmr #DFT #MolecularDynamics](https://venexa.site/media/F8iX1kDXoAAPYuD.jpg)
ALT It is poster, entitled, "Calix[3]pyrrole Fluxtionality: Computational Insights" (Poster number: #Comp049, Category: #LatinXChemComp ) presented by Dr. Ranajit Saha from the Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar, West Bengal 736101, India Abstract Calix[3]pyrrole exhibits fluxionality-induced effects on its 1H-NMR spectra. Calculations using DFT method reveal ring flipping-induced cage transformations with a low energy barrier. Molecular dynamics simulations confirm the continuous fluxional property. Computations elucidate an upfield shift of the N-H protons due to the shielding effects exerted by the π-electrons of the aromatic pyrrole rings. Halide anions form hydrogen bonds with N-H groups, effectively suppressing fluxional behavior. @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT #Comp049 #LatinXChemComp #LatinXChem23 #compchem #theochem #Macrocycles #nmr #DFT #MolecularDynamics
