التفاصيل البيبلوغرافية
| العنوان: |
A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand |
| المؤلفون: |
Heitkämper, Juliane, Posada-Pérez, Sergio, scayola Gordils, Sílvia, Solà i Puig, Miquel, Kästner, Johannes, Poater Teixidor, Albert |
| المساهمون: |
Agencia Estatal de Investigación |
| المصدر: |
Chemistry: a European Journal, 2023, vol. 29, núm. 28, p. e202300193 ; Articles publicats (D-Q) |
| بيانات النشر: |
Wiley |
| سنة النشر: |
2023 |
| المجموعة: |
Universitat de Girona: DUGiDocs (UdG Digital Repository) |
| مصطلحات موضوعية: |
Funcional de densitat, Teoria del, Density functionals, Mecanismes de reacció (Química), Reaction mechanisms (Chemistry), Níquel, Nickel |
| الوصف: |
For decades there were many attempts to dispense with stoichiometric amounts of metal reagents for the synthesis of secondary alcohols. In 2021, the synthetic results of Newman and collaborators pioneered a synthesis still with metals, but not as reactants. Instead, they serverd as catalytic engines. Here we present a description by means of Density Functional Theory calculations of how this process can occur, and an attempt is made to shed light on the mechanism that facilitates the attainment of secondary alcohols, emphasizing the eternal cross-coupling debate of whether the catalytically active species is Ni(0) or they are really taking shortcuts following the course of Ni(II). Effective Orbital analyses give a clear picture. Furthermore, this paper provides insight not only into the nature of the ligands of the metal catalyst but also the role of the base ; Institució Catalana de Recerca i Estudis Avançats. Grant Number: ICREA Academia 2019 Studienstiftung des Deutschen Volkes Ministerio de Ciencia e Innovación. Grant Numbers: FJC2019-039623-I, PID2020-13711GB-I00, PID2021-127423NB-I00 Deutsche Stiftung für Herzforschung. Grant Number: INST 40/575-1 FUGG H2020 Marie Skłodowska-Curie Actions. Grant Number: H2020-MSCA-IF-2020-101020330 ; Open Access funding provided thanks to the CRUE-CSIC agreement with Wiley |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| Relation: |
info:eu-repo/semantics/altIdentifier/issn/0947-6539; info:eu-repo/semantics/altIdentifier/eissn/1521-3765; PID2020-13711GB-I00; PID2021-127423NB-I00; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00/ES/CATÀLISIS PREDICTIVA PARA CAMBIAR EL ORDEN SECUENCIAL ENTRE EXPERIMENTOS I CÁLCULOS/; http://hdl.handle.net/10256/22999 |
| الاتاحة: |
http://hdl.handle.net/10256/22999 |
| Rights: |
Attribution 4.0 International ; http://creativecommons.org/licenses/by/4.0/ ; info:eu-repo/semantics/openAccess |
| رقم الانضمام: |
edsbas.1E88412F |
| قاعدة البيانات: |
BASE |