In 1913, by treating a solution of aminoguanidinium chloride with a stoichiometric amount of potassium hydroxide, and leaving the solution to slowly evaporate, a reddish violet, basic compound was obtained by Ponzio and Gastaldi (P&G) and attributed to the structure of the 3,6-diamino-1,2,4,5-tetrazine.1 Later on, in 1954, Chao Han Lin et al.2 disproved this attribution, through the unequivocal synthesis of the latter. Presently, a century from its discovery, we report the elucidation of the structure of 1,1,4,10,10-pentaamino-2,3,5,6,8,9-hexaazadecan-1,3,5,7,9-pentaene, the P&G compound. Chemical and spectral studies have been done in order to advance a reasonable hypothesis for its formulation, whereas the structure has been determined by ab-initio X-ray powder diffraction analysis (XRPD). Moreover, in order to add, otherwise missing, information to our ab-initio XRPD structure determination, we have performed a lattice-constrained PBC-DFT optimization of our structural model. In this contribution, our results on the elucidation of the still-missing structure of the P&G compound will be presented.

Elucidation of the structure of the century old Ponzio and Gastaldi (P&G) compound / V. Colombo, A. Sironi. ((Intervento presentato al 2. convegno Joint AIC‐SILS tenutosi a Firenze nel 2014.

Elucidation of the structure of the century old Ponzio and Gastaldi (P&G) compound

V. Colombo
Primo
;
A. Sironi
2014

Abstract

In 1913, by treating a solution of aminoguanidinium chloride with a stoichiometric amount of potassium hydroxide, and leaving the solution to slowly evaporate, a reddish violet, basic compound was obtained by Ponzio and Gastaldi (P&G) and attributed to the structure of the 3,6-diamino-1,2,4,5-tetrazine.1 Later on, in 1954, Chao Han Lin et al.2 disproved this attribution, through the unequivocal synthesis of the latter. Presently, a century from its discovery, we report the elucidation of the structure of 1,1,4,10,10-pentaamino-2,3,5,6,8,9-hexaazadecan-1,3,5,7,9-pentaene, the P&G compound. Chemical and spectral studies have been done in order to advance a reasonable hypothesis for its formulation, whereas the structure has been determined by ab-initio X-ray powder diffraction analysis (XRPD). Moreover, in order to add, otherwise missing, information to our ab-initio XRPD structure determination, we have performed a lattice-constrained PBC-DFT optimization of our structural model. In this contribution, our results on the elucidation of the still-missing structure of the P&G compound will be presented.
Settore CHIM/03 - Chimica Generale e Inorganica
Elucidation of the structure of the century old Ponzio and Gastaldi (P&G) compound / V. Colombo, A. Sironi. ((Intervento presentato al 2. convegno Joint AIC‐SILS tenutosi a Firenze nel 2014.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/387081
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