Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 553-53-7, Name is Nicotinohydrazide, molecular formula is C6H7N3O, belongs to pyridine-derivatives compound, is a common compound. In a patnet, author is Koohi, Maryam, once mentioned the new application about 553-53-7, Name: Nicotinohydrazide.
Substituted Hammick carbenes: The effects of fused rings and hetero atoms through DFT calculations
Effects of fused aromatic rings are probed on the stability of 42 novel singlet (s) and triplet (t) Hammick carbenes at density functional theory (DFT). Results show that (a) singlet-triplet energy gaps (Delta Epsilon(s-t)) emerge with positive values indicating that every singlet carbene as ground state is more stable than its corresponding triplet; (b) all species turn out as minima for exhibiting no negative force constant; (c) from both thermodynamic and kinetic viewpoints, the highest stability is demonstrated by carbenes situated between two heteroatoms of fused five-membered rings, in a W arrangement with showing the highest Delta Epsilon(s-t), and the widest band gaps (Delta Epsilon(HOMO-LUMO)); thus, there is a consistency between the Delta Epsilon(s-t) and Delta Epsilon(HOMO-LUMO) values; (d) regardless of how orchestrated, the order of stabilization for fused rings is pyrrole > furan > thiophene; (e) fusion of two 5-membered rings, in a given arrangement, have more stabilizing effect than one; (f) while five-membered heterocyclic rings such as pyrrole stabilizes the carbenes, pyridine and benzene rings destabilize them; (g) Pyridines destabilize carbenes more than benzene rings; (h) size, type, orientation, and the number of fused rings have pronounced effect on the stability of Hammick carbenes; (i) major criteria is used to compare and contrast relative stability of the studied species include: resistance to dimerization, Delta Epsilon(s-t), and Delta Epsilon(HOMO-LUMO); (j) computational surveys are waiting for experimental testing and verifications that place the nitrogen lone pair in the plane of the ring in a favorable spatial position to act not only as donors, but also acceptors of pi-electron density.
We’ll also look at important developments in the pharmaceutical industry because understanding organic chemistry is important in understanding health, medicine, 553-53-7. The above is the message from the blog manager. Name: Nicotinohydrazide.
Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem