Density functional studies on (NCH)n azagraphane: activated surface for organocatalysis.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 16 37 شماره
صفحات -
تاریخ انتشار 2014