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

Publication Type : Journal Article

Source : Phys. Chem. Chem. Phys.

Url :

Campus : Amritapuri

School : School of Physical Sciences

Department : Chemistry

Year : 2014

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.

Cite this Research Publication : Marutheeswaran, S.; Pancharatna, P. D.; Balakrishnarajan, M. M. ,Density Functional Studies on (NCH)n Azagraphane: Activated surface for Organocatalysis ,Phys. Chem. Chem. Phys. ,2014 ,

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