An analytical approach to determine conventional S−N curves from accelerated-fatigue data

Temperature Variation of Ultralow Frequency Modes and Mean Square Displacements in Solid Lasamide (Diuretic Drug) Studied by 35Cl-NQR, X-ray and DFT/QTAIM

“…Cl(1) in the p -position relative to the carboxyl group in the benzene ring forces the conformation of the sulphonamide group via S···O van der Waals contact of length 3.4 Å, while Cl(2) in the o -position links molecules in layers via intermolecular van der Waals N···Cl and Cl···O contacts. The assignment of two NQR frequencies to chlorine atoms, the one of the higher frequency to Cl(2) (R C–Cl(2) = 1.732 Å) and the one of the lower frequency to Cl(1) (R C–Cl(1) = 1.728 Å), was made on the basis of a comparison with the experimental data for 4-chlorobenzoic acid, 2-chlorobenzoic acid, 2,4-dichlorobenzoic acid, , 2-chlorobenzenesulphonamide, 4-chlorobenzene-sulphonamide, monochlorobenzene, , 1,3-dichlorobenzene and furosemide . The above assignment was also confirmed by B3LYP/6-311++G­(d,p) computations performed assuming the monomer and tetramer constructed on the basis of crystalline structure (Table ).…”

“…42 The ribbons are linked by two O(3′ 3). It is worth noting that the energies of interactions calculated using B3LYP/6-311++G** and atom−atom pair potentials (Table 3) Cl(2) (R C−Cl(2) = 1.732 Å) and the one of the lower frequency to Cl(1) (R C−Cl(1) = 1.728 Å), was made on the basis of a comparison with the experimental data for 4-chlorobenzoic acid, 43 2-chlorobenzoic acid, 44 2,4-dichlorobenzoic acid, 45,46 2-chlorobenzenesulphonamide, 47 4-chlorobenzene-sulphonamide, 48 monochlorobenzene, 43, 49 1,3-dichlorobenzene 43 and furosemide. 50 The above assignment was also confirmed by B3LYP/6-311++G(d,p) computations performed assuming the monomer and tetramer constructed on the basis of crystalline structure (Table 4).…”