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Titolo:
A molecular modelling approach of the structure of cyclophosphazenes
Autore:
Vercruysse, K; Vidal, C; Labarre, JF;
Indirizzi:
Univ Toulouse 3, Lab IMRCP, UMR 5623, F-31062 Toulouse 4, France Univ Toulouse 3 Toulouse France 4 , UMR 5623, F-31062 Toulouse 4, France Univ Toulouse 3, Serv Commun Informat Chim, F-31062 Toulouse, France Univ Toulouse 3 Toulouse France F-31062 t Chim, F-31062 Toulouse, France Univ Toulouse 3, Federat Rech, F-31062 Toulouse, France Univ Toulouse 3 Toulouse France F-31062 t Rech, F-31062 Toulouse, France
Titolo Testata:
MAIN GROUP CHEMISTRY
fascicolo: 2, volume: 3, anno: 2000,
pagine: 91 - 96
SICI:
1024-1221(2000)3:2<91:AMMAOT>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
ANSA DILEMMA; CRYSTAL-STRUCTURE; MACRO-ANSA; SPIRO; ANSWER; HN-(CH2)3-O-(CH2)6-O-(CH2)3-NH; DENDRIMERS; GENERATION;
Keywords:
cyclophosphazenes; molecular modelling; Biosym softwares; phosphorus atoms parametrization;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Vercruysse, K Univ Toulouse 3, Lab IMRCP, UMR 5623, 118 Route Narbonne,Bat2R1, F-31062 Toulouse 4, France Univ Toulouse 3 118 Route Narbonne,Bat 2R1Toulouse France 4
Citazione:
K. Vercruysse et al., "A molecular modelling approach of the structure of cyclophosphazenes", MAIN GR CHE, 3(2), 2000, pp. 91-96

Abstract

Molecular modelling of hexachlorocyclotriphosphazene, N3P3Cl6, was achieved by using softwares produced by Biosym Technologies. The CVFF (Consistent Valence ForceField) and ESFF (Extended Standard ForceField) parameters for all atoms including the endocyclic P ones were tuned using results from X-ray analyses and they appeared to be quite convenient fur reproducing geometries and conformations of many small phosphorus-nitrogen compounds belonging to the cyclophosphazenic series.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 29/11/20 alle ore 00:22:30