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Theoretical investigation of structure and properties of tetraaminoethylene by ab initio and density functional theory methods

2000
Journal paper
Abstract

he mol. structures were calcd. for tetraaminoethylene (1)and its isomer 2,2-diaminoacetamidine (2)in the frameworks of DFT and MP2 methods. Ionization potential, potential energy surface, dissocn. energy onto aminocarbenes, and transition state structure in the protonation reaction path are also reported for 1.

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