An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives: A third order nonlinear optical material

Photocatalytic Late-Stage Functionalization of Sulfonamides via Sulfonyl Radical Intermediates

“…The sulfonamide of the densely functionalized arene 2x is a common building block for chlorosulfonamide diuretics. 35 The diuretic drug hydrochlorothiazide delivered complex sulfone 2y in 36% with acetonitrile as the solvent because of solubility issues using toluene. Sulfonyl imines derived from the antibacterial sulfanilamide, COX2 inhibitor Celecoxib, and the diuretic medicine Furosemide, all provided the corresponding modified drugs ( 2z , aa , ab ) in 94, 78, and 67% yields, respectively.…”

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

“…This observation approves that these intramolecular hydrogen bonds are associated with electronic delocalization. We expect that the obtained results of the encapsulation of DES over BNNT (8,8-12) could be applied for the propagation of The electron localization could be measured by considering the Pauli repulsion that is also related to the kinetic energy of electrons [72,73]. Large and small quantities of ELF demonstrate that electrons are localized and delocalized, respectively [74].…”

Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones

“…[25][26][27][28][29][30][31][32][33][34][35][36] In addition, this approach also represents an efficient tool to estimate the refractive index and the third-order nonlinear optical susceptibility of chalcone derivative crystals. [37][38][39][40][41][42][43][44][45] This study proposes to combine the synthesis, molecular structure, and packaging of two new isostructural compounds, (E)-3-(4-bromobenzylidene)-2-(2-methoxyphenyl)-1-(phenylsulfonyl)-2,3-dihydroquinolin-4(1H)-one (BMP) and (E)-3-(4-chlorobenzylidene)-2-(2-methoxyphenyl)-1-(phenylsulfonyl)-2,3-dihydroquinolin-4 (1H)-one (CMP) with quantum chemical calculations using an electrostatic embedding approach, in which the surrounding molecules are represented by point charges, to better understand the impact of halogenated substituents on the NLO properties of the BMP and CMP crystals. Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by Hirshfeld surface (HS) analysis.…”

“…25–36 In addition, this approach also represents an efficient tool to estimate the refractive index and the third-order nonlinear optical susceptibility of chalcone derivative crystals. 37–45…”