Theoretical and Experimental Study on Carbodiimide Formation.
DFT
activation energy
carbodiimide
gas volumetry
isocyanate
organocatalysis
reaction kinetics
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
22 Jul 2024
22 Jul 2024
Historique:
received:
03
07
2024
revised:
15
07
2024
accepted:
15
07
2024
medline:
27
7
2024
pubmed:
27
7
2024
entrez:
27
7
2024
Statut:
epublish
Résumé
Carbodiimides are important crosslinkers in organic synthesis and are used in the isocyanate industry as modifier additives. Therefore, the understanding of their formation is of high importance. In this work, we present a theoretical B3LYP/6-31G(d) and SMD solvent model and experimental investigation of the formation of diphenylcarbodiimide (CDI) from phenyl isocyanate using a phosphorus-based catalyst (MPPO) in ortho-dichlorobenzene (ODCB) solvent. Kinetic experiments were based on the volumetric quantitation of CO
Identifiants
pubmed: 39063233
pii: ijms25147991
doi: 10.3390/ijms25147991
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM