[structure: see text] UG forms a highly stable quadruply hydrogen-bonded heterocomplex with DAN, but the fidelity of the complex is lowered somewhat by the Hoogsteen-side oligomerization of UG (K(assoc) approximately 230 M(-)(1), CDCl(3)). DeUG was prepared as a more robust analogue of UG lacking the Hoogsteen nitrogen atom. Remarkably, the deaza analogue, DeUG, forms a much more stable complex...

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals two ?-hydroxycarboxylic acids. The interaction glycolic acid (H2ga) or d,l-mandelic (H2ma) resulted in formation salts composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted isoniazid. An N?-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by ...

The interpretation of the distortions electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there an accumulation density (ρ) outside cavity 22-CPs. nature through-space (ts) interaction still under debate. relative importance ts and through-bond (tb) open question. In attempt to clarify these points, we have investigated five 22-CPs their corresponding...

This work demonstrates a strategy to fine-tune the efficiency of photoredox water splitting Ni(II) tris-pyridinethiolate catalyst through heteroleptic ligand design using computational investigation catalytic mechanism. Density functional theory (DFT) calculations, supported by topology analyses quantum atoms in molecules (QTAIM), show that introduction electron donating (ED) −CH3 and withdrawi...

Excited states of two 7-aminocoumarin derivatives, coumarin 120 (7-amino-4-methylcoumarin) and coumarin 151 (7-amino-4-trifluoromethylcoumarin), were investigated using generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT), multiconfigurational quasidegenerate perturbation theory (MC-QDPT) and time-dependent density functional theory (TDDFT) with the B3LYP and CAM-B3LY...

Quantum chemical modeling was used to investigate the electron-donating properties of the amino group in a series of meta- and para-X-substituted anilines (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, and NO). Different methods (HF, B3LYP, and M06-2X) and basis sets (6-31+G(d,p), 6-311++G(d,p), and aug-cc-pVDZ) were applied and compared with the MP2 approach. The...