The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1007/s10904-013-9942-6 (literal)

Alternative label

• Costanzo, Francesca; Silvestrelli, Pier Luigi; Gleria, Mario; Boscoletto, Angelo Boscolo (2013)
  The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations
  in Journal of inorganic and organometallic polymers and materials (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Costanzo, Francesca; Silvestrelli, Pier Luigi; Gleria, Mario; Boscoletto, Angelo Boscolo (literal)

Pagina inizio

• 1397 (literal)

Pagina fine

• 1408 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 23 (literal)

Rivista

• Journal of inorganic and organometallic polymers and materials (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 12 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 6 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• University of Padua; Consiglio Nazionale delle Ricerche (CNR); University of Padua (literal)

Titolo

• The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations (literal)

Abstract

• In this paper we report first principles calculations using the Car-Parrinello molecular dynamics approach in order to clarify the mechanism of the ring-opening polymerization of hexachlorocyclotriphosphazene, N3P3Cl6 to polydichlorophosphazene (NPCl2) (n) . In particular, we highlight the key role played by the cyclophosphazene phosphorus cation N3P3Cl5 (+) generated from the heterolytic cleavage of the P-Cl bond as the main component in the polymerization process. Moreover, the generation of the maximally localized Wannier functions, together with the Mulliken population analysis, allows us to clarify some basic issues of the investigated reaction. The activation energy, mainly due to the formation of phosphazenium cation, is found to be in good agreement with experiments. Structural and electronic analysis of the molecules involved is also reported. (literal)

Prodotto di

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Autore CNR

• PIERLUIGI SILVESTRELLI (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations" (Insieme di parole chiave)

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Autore CNR di

• PIERLUIGI SILVESTRELLI (Unità di personale esterno)

Prodotto

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of inorganic and organometallic polymers and materials (Rivista)

Insieme di parole chiave di

• Parole chiave di "The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations" (Insieme di parole chiave)