metformin hydrochloride (mfh) is an oral anti-diabetic drug of biguanide class. two selective spectrophotometric methods were presented for the determination of mfh in pharmaceuticals. the methods were based on the measurement of yellow-coloured charge-transfer complexes formed between mfh and two poly-nitrophenols, namely, 2,4-dinitrophenol (dnp method, at 405 nm) and picric acid (pa method; a...

We present a theoretical study of the positive charge transfer in stilbene-linked DNA hairpins containing only AT base pairs using a tight-binding model that includes a description of structural fluctuations. The parameters are the charge transfer integral between neighboring units and the site energies. Fluctuations in these parameters were studied by a combination of molecular dynamics simula...

The role of charge transfer in halogen bonding is the subject of an ongoing debate and controversy. It is clear from experimental data that charge transfer occurs in halogen bonds, but its contribution to the energetics of the interaction can be evaluated only computationally. Since the charge transfer is not a physically well-defined property, there are multiple computational approaches, which...

The recently proposed partition theory (PT) (J. Phys. Chem. A2007, 111, 2229.) is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule, 1DAB. It is shown that a sharp definition for the charge of molecular fragments emerges from PT and that the ensuing population analysis can be used to study how charge redistributes during dissociation and the implications of that...

This paper presents a study in neural networks for short-term predictions, in the scope of electric load forecasting in the presence of charge transfer scenarios. Charge transfers are humanprovoked transfers of electrical charge from one subnetwork to another, due to a shift in both subnetwork’s needs. This work studied the problem of how to dynamically adapt the model when a situation of charg...

Charge transport properties of thiophene, thiazole and thiazolothiazole based oligomers have been studied using electronic structure calculations. The charge transport parameters such as charge transfer integral and site energy are calculated through matrix elements of Kohn-Sham Hamiltonian. The reorganization energy for the presence of excess positive and negative charges and rate of charge tr...

In this theoretical study, we focus on a kind of danunarane sapogenins. This molecule optimized in venoussolvent media such as heptao, carbontetrachloride, toluene. tetrahydrofurane, dichloroethane, ethanol, methanol,dimethylsulfoxide and water using the self-consistent reaction field model. This process depends on either thereaction potential function of the solvent or charge transfer operator...