Infoscience

Journal article

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.

    Reference

    • LCIB-ARTICLE-2006-019

    Record created on 2006-10-11, modified on 2016-08-08

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