Research speed reading in 2021.The potential utility of systematic synthetic strategy will be applicable to efficient generations of chemical libraries of compounds to find ‘hit’ molecules. 154445-78-0, Name is 2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl chloride, belongs to thiazines compound, is a common compound. In a pantent, author is Halim, Shimaa Abdel, once mentioned the new application about 154445-78-0, Application of 154445-78-0.
DFT Calculations, Spectroscopic Studies, Biological Activity and Non Linear Optical Properties (NLO) of Novel Ternary Cu(II)-Chelates Derived from 5-Acetyl-4-hydroxy-2H-1,3-thiazinedione
New ternary Cu(II)-chelates with the general formula [ML L(H2O)(x)] (NO3)(y) x (H2O), x=0-2 and y=0-1, (L)=5-acetyl-4-hydroxy-2H-1,3-thiazine-2,6(3H)-dione with in the presence of a secondary ligand (L) [N,O-donor; 8 hydroxyquinoline or N,N-donor; 1,10-phenanthroline and diethethylendiamine]. Characterization of the synthesized complexes was established based on elemental analysis, molar conductance, magnetic susceptibility measurements, spectral (infrared, electronic, mass, H-1-NMR and ESR) as well as thermal gravimetric analysis (TGA). The complexes exhibited octahedral and square planer geometry. The antimicrobial activity for the studied complexes was tested for different kind of organisms. The geometrical and non-linear optical parameters of the studied complexes 1-3 are investigated theoretically at the B3LYP/GENECP level of theory. The optimized geometries of the studied complexes are non-planner as indicated from the dihedral angles. The natural charge population (core, valence and Rydberg), exact electronic configuration, total Lewis, and total non-Lewis is computed and discussed in terms of natural bond orbitals (NBO) analysis. The calculated E-HOMO and E-LUMO energies at the same level of theory of the studied complexes were used to calculate the global properties; hardness (), global softness (S), electrophilicity () and electronegativity (). The total dipole moment ((tot)), total and anisotropy of polarizability (??), () and first hyperpolarizability (??) values were calculated and compared with urea as a reference compound. From the values of the computed first hyperpolarizability (??), the ligand and the studied complexes show promising optical properties.
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Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem