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

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.


Published in:
Vestnik Moskovskogo Universiteta, Seriya 2: Khimiya, 41, 315-318
Year:
2000
Laboratories:




 Record created 2006-10-11, last modified 2018-03-17


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