Stereoelectronic Properties of 1,2,4-Triazole-Derived N-heterocyclic Carbenes - A Theoretical Study
نویسندگان
چکیده
منابع مشابه
N-Heterocyclic carbenes
The N-heterocyclic carbenes (NHC) now hold a preferredligand status in organic and organometallic chemistry. Their role in catalysis continues to grow. When the editorial staff at the Beilstein Journal of Organic Chemistry contacted me to act as a guest editor for the thematic series “N-Heterocyclic carbenes”, I was more than happy to accept what appeared to me to be a simple and exciting endea...
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Theoretical calculations were carried out to understand the effect of annulation on the electronic and ligand properties of boron substituted N-heterocyclic carbenes (B-NHCs). Annulation results in a decrease in stability as indicated by the calculated values of singlet-triplet separations and stabilization energies as well as HOMO-LUMO gaps. Annulated B-NHCs are found to be weaker σ-donors but...
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Growing attention in developing new N-heterocyclic carbene (NHC)-mediated reactions involving homoenolate intermediates has prompted our interest in exploring the mechanistic details of the related reactions. In this work, we carried out a detailed theoretical study for the NHC-catalyzed annulation reaction of cinnamaldehyde (A) and benzodi(enone) (B) in the presence of 1,8-diazabicyclo[5.4.0]u...
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ژورنال
عنوان ژورنال: VNU Journal of Science: Natural Sciences and Technology
سال: 2019
ISSN: 2588-1140,2615-9317
DOI: 10.25073/2588-1140/vnunst.4935