Issue 37, 2014

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
01 Aug 2014
Accepted
08 Aug 2014
First published
12 Aug 2014

Phys. Chem. Chem. Phys., 2014,16, 19861-19865

Author version available

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

S. Marutheeswaran, P. D. Pancharatna and M. M. Balakrishnarajan, Phys. Chem. Chem. Phys., 2014, 16, 19861 DOI: 10.1039/C4CP03429E

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