Chemistry, like all the natural sciences, Category: Triazoles, begins with the direct observation of nature¡ª in this case, of matter.556-48-9, Name is Cyclohexane-1,4-diol, SMILES is OC1CCC(O)CC1, belongs to Triazoles compound. In a document, author is Singh, Amrit, introduce the new discover.
Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies
The nucleophilic aromatic substitution reactions of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers, i.e., 1H-1,2,3-triazole and 2H-1,2,3-triazole, have been investigated theoretically using DFT/B3LYP calculations employing 6-31G(d,p) basis set in gas phase as well as in solvent phase. The computational studies have supported the formation of transition states via one-step concerted mechanism for the nucleophilic aromatic displacement of nitro groups with 1,2,3-triazoles rather than intermediate formation via two-step addition-elimination mechanism. The amination of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers have revealed regioselectivity of peri-attack despite sterically favorable para-attack. The regioselectivity is attributed to the stabilization of the transition state through intra-molecular hydrogen bond C-H center dot center dot center dot O=C. This work presents the role of C-H bond as an effective hydrogen bond donor. The molecular interactions through hydrogen bonding have been investigated using AIM method. This work shall result in the synthesis of new regioselective 1,2,3-triazole-derived phthalimide compounds possessing potential biological candidature.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 556-48-9. Category: Triazoles.