Density functional studies on (NCH)n azagraphane: activated surface for organocatalysis

Abstract

Quantum chemical analysis shows aza-graphane isomers, with alternate C–H and N: sites as ideal organocatalysts; their kinetic stability arises from the tertiary orthoamide. DFT calculations give split-off bands originating from nitrogen lone-pairs with substantial mixing of hydrogen, indicating an optimal balance between nitrogen basicity and C–H activation through the anomeric effect.