Probing the solvent-induced tautomerism of a redox-active ureidopyrimidinone.

Redox-Active Metal-Organic Nanostructure Polymers and Their Remarkable Electrochemical Behavior

A number of redox-active coordination polymers (CPs) or metal- organic frameworks (MOFs) have been successfully synthesized using transition metals and bridging ligands. This article aims to deal with gathering the aforementioned disperse issues regarding the electroactive CPs. It also goes towards illustrating the effects of various factors on the electrochemical behavior of CPs including...

Using Implicit/Explicit Salvation Models to Theoretical Study Tautomerism in 7H-purine-2, 6-diamine

A theoretical study at the B3LYP/6-31++G(d,p) level was performed on the tatumerization of 7H-purine-2, 6-diamine into 9H-purine-2, 6-diamine. Such a tautomerism can take place via three different pathways namely A, B, and C. The energetic results associated with the gas phase reveal that pathways A, B, and C display a very high activation Gibbs free energy of 45.1, 68.6 and 48.9 kcal/mol, resp...

Study of Environment and pH Effects on the Spectral Behavior of Arylazobenzylidene Dyes

In this study, four arylazobenzylidene dyes (a-d) were synthesized with excellent yields in two steps using Knoevenagel condensation and azo-coupling reactions. Absorption spectra of these dyes with different substituents were investigated in organic solvents as a function of solvent polarity. The spectral features of synthesized arylazobenzylidene dyes were described according to azo-hydrazone...

DFT Study of Kinetic and Thermodynamic Parameters of Tautomerism in 4−acyl Pyrazolone

In the present work, DFT calculations are employed to obtain the optimized structures of 4- acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular parameters, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (vers...

PROBING THE ACTIVE SITE OF RHODANESE WITH DISULFIDE REAGENTS