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Analysis of institutional authors

Tolbatov, IogannAuthorMaseras, FeliuCorresponding Author

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September 22, 2024
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Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions

Publicated to: Physical Chemistry Chemical Physics. 26 (-): 24288-24293 - 2024-08-27 26(-), DOI: 10.1039/d4cp01613k

Authors:

Galeas, Dayana M; Tolbatov, Iogann; Colacino, Evelina; Maseras, Feliu
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Affiliations

Barcelona Inst Sci & Technol, Inst Chem Res Catalonia, CERCA, ICIQ, Avgda Paisos Catalans 16, Tarragona 43007, Spain - Author
Univ Montpellier, ICGM, CNRS, ENSCM, Montpellier, France - Author

Abstract

A combination of density functional theory (DFT) calculations and microkinetic simulations is applied to the study of condensation between N-acyl-hydrazides and aldehydes in acidic media to produce the active pharmaceutical ingredients (API) nitrofurantoin and dantrolene. Previous experimental reports have shown that the use of ball milling conditions leads to a reduction in the reaction time, which is associated with a significant reduction of waste. This result is reproduced by the current calculations, which additionally provide a detailed mechanistic explanation for this behavior. Computational chemistry is able to reproduce and explain experimental reaction times for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene both in solution and ball milling conditions.
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Keywords

AldehydesFree-energiesSolven

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Physical Chemistry Chemical Physics due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 100/178, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Physical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-12-21:

  • WoS: 1
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Impact and social visibility

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: France.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Galeas, Dayana M) and Last Author (Maseras Cuní, Feliu).

the author responsible for correspondence tasks has been Maseras Cuní, Feliu.

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Awards linked to the item

This article is based upon work from COST Action CA18112 Mechanochemistry for Sustainable Industry,35-38 supported by COST (European Cooperation in Science and Technology). COST (European Cooperation in Science and Technology) is a funding agency for research and innovation networks. Our Actions help connect research initiatives across Europe and enable scientists to grow their ideas by sharing them with their peers. This boosts their research, career, and innovation (www.cost.eu). E. C., is grateful to Region Occitanie (France) for the Pre-Maturation 2020 - MECH-API grant (ESR_PRE-MAT - 00262). E. C. is grateful to Campus France and French-Estonian cooperation Programme Hubert Curien France-Estonia (PHC PARROT 2021-2023). Financial support is acknowledged from CERCA Programme/Generalitat de Catalunya, MCIN/AEI (PID2020-112825RB-I00 and CEX2019-000925-S) and FEDER funds. DMG thanks support from a fellowship by LaCaixa. IT thanks support from the Generalitat de Catalunya for funding within the 2021-PROD-00042 project.
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