Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions.

Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
16 Sep 2024
Historique:
medline: 16 9 2024
pubmed: 16 9 2024
entrez: 16 9 2024
Statut: aheadofprint

Résumé

A combination of density functional theory (DFT) calculations and microkinetic simulations is applied to the study of condensation between

Identifiants

DOI: 10.1039/d4cp01613k PMID: 39279546
pubmed: 39279546
doi: 10.1039/d4cp01613k
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Dayana M Galeas (DM)

Institute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, Avgda. Països Catalans 16, 43007, Tarragona, Spain.

Iogann Tolbatov (I)

Institute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, Avgda. Països Catalans 16, 43007, Tarragona, Spain.
ORCID: 0000-0001-9700-5331

Evelina Colacino (E)

ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France.
ORCID: 0000-0002-1179-4913

Feliu Maseras (F)

Institute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, Avgda. Països Catalans 16, 43007, Tarragona, Spain.
ORCID: 0000-0001-8806-2019

Classifications MeSH