Gabriel Edgardo Di Gresia

[Gabriel Edgardo Di Gresia @gedigresia]

Hi @LatinXChem, this is my work ‘Understanding the fate of the Banert cascade of propargylic azides. Sigmatropic versus prototropic pathway’, #LatinXChem #LXChemComp , #Comp081 #DFT, #QTAIM

[Gabriel Edgardo Di Gresia @gedigresia]

@bety_carp @LatinXChem Thank you!

[Gabriel Edgardo Di Gresia @gedigresia]

Hi @LatinXChem, this is my work ‘Understanding the fate of the Banert cascade of propargylic azides. Sigmatropic versus prototropic pathway’, #LatinXChem #LXChemComp , #Comp081 #DFT, #QTAIM

[Gabriel Edgardo Di Gresia @gedigresia]

@ANDREAGISELLAG1 @LatinXChem Thank you!

[Gabriel Edgardo Di Gresia @gedigresia]

@IQUIR_CONICET @fbioyfunr

[Gabriel Edgardo Di Gresia @gedigresia]

@GroupQuintana @LatinXChem [...] the electron charge density and its Laplacian as potential indicators of reactivity of propargylic azides for both pathways.
I hope these answers were useful.

[Gabriel Edgardo Di Gresia @gedigresia]

@GroupQuintana @LatinXChem [...] the chemical hardness, global nucleophilicity index were also calculates however the electrophilicity index of propargylic azides showed a better trend regarding the energy barrier.
We are evaluating some topological parameters within the topology of [...]

[Gabriel Edgardo Di Gresia @gedigresia]

@GroupQuintana @LatinXChem Hello! Thank you for your interest in our work.
We also calculated the QTAIM and NBO charges. From a preliminary analysis, we can say that the QTAIM charges on N3 atom show good consistency with energy barriers of sigmatropic pathway.
The electronic chemical potential, [...]