Theoretical design of dendrimeric fractal patterns for the encapsulation of a family of drugs: salicylanilides

Chiral modification of polyformyl compounds of dendrite type with optically active primary and secondary 1,2-aminoalcohols

“…Yield 0.44 g (99%). 1 Yield of compound X obtained by method a from 0.78 g of compound VIII and 0.62 g of (+)-norephedrine 1.34 g (>99%). Yield of compound XII by method a from 0.78 g of D 0 -CHO and 0.6 g of (+)-norephedrine 1.4 g (98%).…”

“…The theoretical interest and versatile applications of dendrimers promote the research in the field of monodisperse macromolecular compounds of cascade architecture [1][2][3][4][5][6][7][8][9][10]. A special place among these compounds belongs to chiral and optically active dendrite molecules providing new opportunities for creating systems of chiral recognition and separation of optically active substances, compounds with nonlinear optic properties, and reagents for reactions of asymmetric synthesis [11][12][13][14][15][16][17][18][19][20].…”

Experimental and theoretical investigation of 5-para-nitro-benzylidene-thiazolidine-2-thione-4-one molecule

“…Bond lengths (Å) S(1)AC(2) 1.765(4) 1.791 S(1)AC (5) 1.748(4) 1.765 C(2)AN (3) 1.369 (6) 1.362 C(2)AS (6) 1.625 (5) 1.644 N(3)AC (4) 1.383 (6) 1.382 C(4)AC (5) 1.496 (5) 1.497 C(4)AO (8) 1.207 (5) 1.219 C(5)AC (9) 1.338 (5) 1.353 C(9)AC (11) 1.466 (5) 1.455 C(11)AC (12) 1.408 (6) 1.413 C(11)AC (16) 1.404 (5) 1.412 C(12)AC (13) 1.384 (6) 1.387 C(13)AC (14) 1.379 ( (4) 117.9(4) 118.8 N(3)AC(4)AC (5) 109.8(4) 109.9 N(3)AC(4)AO (8) 123.8(4) 124.1 S(1)AC(5)AC (4) 109.6(3) 109.5 S(1)AC(5)AC (9) 129.6(3) 131.1 C(5)AC(9)AC (11) 129.5(4) 131.5 C(9)AC(11)AC (12) 118.7(4) 117.4 C(9)AC(11)AC (16) 123.2(4) 124.5 C(11)AC(12)AC (13) 121.1(4) 121.5 C(12)AC(13)AC (14) 118.5(4) 118.5 C(13)AC(14)AC (15) 122.2(4) 121.9 C(13)AC(14)AN (21) 118.6(4) 119.1 C(14)AN(21)AO (22) 118.3 (5) 117.6 C(14)AN(21)AO (23) 117.6(4) 117.6 C(14)AC(15)AC (16) 119.4 (4) 119.0 C(11)AC(16)AC (15) 120.6(4) 121.0 C(2)AN(3)AH (7) 124(4) 121.4 C(5)AC(9)AH (10) 115.3 112.9 C(11)AC(12)AH (17) 119.4 119.1 C(12)AC(13)AH (18) 120.7 121.9 C(14)AC(15)AH …”

“…X-ray diffraction technique, eventually coupled with quantum chemical calculations, is widely applied to provide information in the structure-based drug design approaches during drug discovery stages [7,8], thus helping in the design of physically and biopharmaceutically relevant crystalline materials.…”

Performance of DFT hybrid functionals in the theoretical treatment of H‐bonds: Analysis term‐by‐term

“…Considering that the functionals are constructed by the sum of several energetic terms weighed in different proportions, the question is, why these functionals actually work to describe this kind of molecular interactions?, is it possible to generalize such performance for different H-bonded systems? We recently reported two examples of the use of DFT methods to calculate the interaction energies between dendrimeric hosts and veterinary drugs [4,5], where the H-bonding was the main driving force to form the host-guest complexes. The functional BHandHLYP incorporated in the program Jaguar5.5 [6] gave the best description for a family of drugs, in comparison with the very popular functional B3LYP.…”