In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst, published in 2020-09-14, which mentions a compound: 141556-42-5, mainly applied to DFT mechanism imidomolybdenum alkylidene catalyst ring closing metathesis diene; potential energy surface molybdenum catalyzed ring closing metathesis diene, Recommanded Product: 1,3-Bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene.
DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic Mo imido alkylidene N-heterocyclic carbene (NHC) catalyst with α,ω-dienes. Besides the catalytic cycle, which produces the desired cycloalkene in two consecutive metathesis steps, also the initiation, a nonproductive cycle, and a degenerative catalytic path were studied. Based on the approaching face of the diene, two further possibilities were considered for all pathways: syn- and anti-addition Steric repulsion on the metallacyclobutane ring of the trigonal-bipyramidal (TBP) intermediate appears one of the important influencing factors. The authors found the nonproductive cycle to compete with the catalytic conversion of the substrate. The TBP intermediate formed during the catalytic cycle is energetically lower than the corresponding TBP intermediate of the nonproductive cycle. However, the barriers for the nonproductive cycle are slightly lower than the barrier for the catalytic cycle. Thus, the nonproductive cycle can be expected to be used during catalysis, but it will only have a weak detrimental effect on the turnover rate since it is faster than the catalytic cycle. Of four different initiation paths, the α-anti-addition path is the energetically most favorable one. Notably, the catalyst is fairly stable against degradation via β-hydride (β-H) transfer to the metal. High activation barriers for the conversion of the TBP intermediate to a square-pyramidal (SP) based intermediate and a higher energy of a later intermediate suggest a stability of catalyst against degradation A very high barrier for β-H transfer also disfavors the degradation reaction. The 1H NMR spectrum of the reaction between [Mo(N-2,6-Me2-C6H3)(CHCMe2Ph)(IMes)(OCH(CF3)2)+ B(ArF)4-] and 1,7-octadiene confirms the absence of any β-H transfer.
Here is just a brief introduction to this compound(141556-42-5)Recommanded Product: 1,3-Bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene, more information about the compound(1,3-Bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene) is in the article, you can click the link below.
Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles