In an article, author is Ben Aissa, Mohamed Ali, once mentioned the application of 4949-44-4, Formula: C7H12O3, Name is Ethyl 3-oxopentanoate, molecular formula is C7H12O3, molecular weight is 144.17, MDL number is MFCD00009317, category is pyridazines. Now introduce a scientific discovery about this category.
Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX2 (X = S, Se, Te) and diazine from monomer to supramolecular complexes
Chalcogen bonding is a noncovalent interaction, highly similar to halogen and hydrogen bonding, occurring between a chalcogen atom and a nucleophilic region. Two density functional theory (DFT) approaches B3LY-D3 and B97-D3 were performed on a series of complexes formed between CX2 (X = S, Se, Te) and diazine (pyridazine, pyrimidine and pyrazine). Chalcogen atoms prefer interacting with the lone pair of a nitrogen atom rather than with the pi-cloud of an aromatic ring. CTe2 and CSe2 form a stronger chalcogen bond than CS2. The electrostatic potential of CX2 (X = S, Se and Te) reveals the presence of two equivalent sigma-holes, one on each chalcogen atom. These CX2 molecules interact with diazine giving rise to supramolecular interactions. Wiberg bond index and second-order perturbation theory analysis in NBO were performed to better understand the nature of the chalcogen bond interaction.
If you are interested in 4949-44-4, you can contact me at any time and look forward to more communication. Formula: C7H12O3.
Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem