# name
Exploring the activity of tungsten(0) catalysts in alkyne hydroamination reaction

# metadata.dc.description[].value
Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2026, Tutor: Jesús Jover Modrego

# metadata.dc.description.abstract[].value
This project focuses on the theoretical investigation of the reaction mechanism of the hydroamination of terminal alkynes catalyzed by tungsten(0) complexes. In particular, the catalytic system [W(CO)4(pip)2] has been studied for
promoting the reaction between phenylacetylene and piperidine, which provides a representative model for C-N bond formation under relatively mild conditions.
The main objective is to clarify the catalytic cycle proposed from experimental studies and to assess its viability through density functional theory (DFT) calculations. For this purpose, the reaction pathways have been explored by
locating and characterizing the key intermediates and transition states, and by constructing the corresponding Gibbs energy profiles, including thermal corrections. Special attention has been paid to the different possible geometries and
coordination modes of the tungsten complex, which may significantly influence the reaction outcome.
Additionally, alternative mechanistic pathways have been evaluated in order to identify plausible competing routes and to rationalize the experimentally observed reactivity trends for related catalytic systems. This work aims to provide
a deeper understanding of the factors governing tungsten-catalyzed hydroamination reactions and to contribute to the rational design of more efficient catalytic processes for C-N bond formation.

# metadata.dc.rights[].value
cc-by-nc-nd (c) Sanclimens Anglès, Marc, 2026

# metadata.dc.title[].value
Exploring the activity of tungsten(0) catalysts in alkyne hydroamination reaction

# metadata.dc.title.alternative[].value
Exploració de l’activitat dels catalitzadors de tungstè(0) en la reacció d’hidroaminació d’alquins