Publication Type : Journal Article
Source : Phys. Chem. Chem. Phys.
Url : https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp03429e
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 ,