Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones

Autor: Kruithof, Art, Mulder, Jos R., Ruiz, J. M., Janssen, Elwin, Mooijman, M., Ruijter, Eelco, Guerra, Celia Fonseca, Bickelhaupt, F. Matthias, Orru, Romano V. A.
Přispěvatelé: Organic Chemistry, AIMMS, Chemistry and Pharmaceutical Sciences, Theoretical Chemistry
Jazyk: angličtina
Rok vydání: 2018
Předmět:
Zdroj: European Journal of Organic Chemistry, 2018, 104-112
European Journal of Organic Chemistry, 2018, 1, pp. 104-112
European Journal of Organic Chemistry, 2018(1), 104-112. Wiley-VCH Verlag
Kruithof, A, Mulder, J R, Ruiz, J M, Janssen, E, Mooijman, M, Ruijter, E, Guerra, C F, Bickelhaupt, F M & Orru, R V A 2018, ' Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones ', European Journal of Organic Chemistry, vol. 2018, no. 1, pp. 104-112 . https://doi.org/10.1002/ejoc.201700941
ISSN: 1434-193X
DOI: 10.1002/ejoc.201700941
Popis: Predicting reactivity in multicomponent reactions (MCRs) is extremely difficult. These reactions proceed by multiple pathways and are inherently associated with a potentially large variation of reactants and functional groups. To date, theoretical chemistry has been used in hindsight to verify experimental observations. However, its use in the early stages of the development of a (multicomponent) reaction process can prevent laborious and time-consuming optimization studies by pinpointing the most relevant parameter(s) in the reactivity, thus focusing experimental efforts. Herein, we discuss a study that truly integrates theoretical and synthetic chemistry to unravel in full detail the complex and intricate reaction characteristics of the novel versatile MCR of α-acidic iso(thio)cyanates, amines and aldehydes to access densely functionalized imidazoline-2-(thi)ones.
Databáze: OpenAIRE
Externí odkaz:
Nepřihlášeným uživatelům se plný text nezobrazuje