title: 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.
authors.affiliation: Chemical Information Sciences lab, Department of chemistry, Pondicherry university, Puducherry, 605014, India. mmbkr.che@pondiuni.edu.in.
authors.forename: S
authors.initials: S
authors.lastname: Marutheeswaran
authors.forename: Pattath D
authors.initials: PD
authors.lastname: Pancharatna
authors.forename: Musiri M
authors.initials: MM
authors.lastname: Balakrishnarajan