in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

A simple expression for the Gibbs free energy of formation of a pure component or a eutectic alloy glass, relative to the stable crystalline phase (or phases) at the same temperature is deduced by use of thermodynamic arguments. The expression obtained is supposed to apply to both monocomponent and multicomponent liquid alloys that might become glasses from the supercooled liquid state, irrespe...

In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...

A simplified model of a hydrogen-bonding network is proposed in order to clarify the microscopic structure of the cooperative rearranging region (CRR) in Adam-Gibbs theory [G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965)]. Our model can be solved analytically, and it successfully explains the reported systematic features of the glass transition of polyhydric alcohols. In this model, hydr...

Daunomycin (or daunorubicin) is a well known anti-cancer agent. It is an anthracycline antibiotic. The use of daunomycin against neoplasms is limited due to its severe cardiotoxicity. The cytotoxicity of daunomycin can be minimized by linking it to an affinity tag. In this report, the Molecular Structure, Binding Energy (BE), Dipole Moment (DM), Gibbs Free Energy of Solvation (ΔG (solvation)) a...

Daunorubicin (or daunomycin) and Doxorubicin (or adriamycin or 14-hydroxydaunomycin) are well-known anticancer agents used in cancer chemotherapy. They are anthracycline antibiotics and are commonly used in the treatment of a wide range of cancers. Doxorubicin and Daunorubicin were chemically conjugated to PEO-b-PCL (poly(ethylene oxide)-block-poly( -caprolactone)) nanoparticles. In this resear...

The interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (H°), Gibbs free energy (G°) and entropy (S°) in presence of metallic ion(Fe2+), was perfor...

ab initio and dft methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.the related tautomer in gas phase have been studied at hf/6-31g, hf/6-31g* and b3lyp/6-31g* levels oftheory. the structures,enthalpies,entropies,gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...

The physicochemical properties of Doxorubicin–PEG–FOL and Daunorubicin-PEG-FOL ( Doxorubicin and Daunorubicin conjugated to polyethylene glycol–folate nanoparticles) have been estimated using Density functional Theory (DFT) and Hartree Fock(HF) calculations.In this report some geometrical parameters of Doxorubicin-PEG-FOL complex of the conjugated complex and Daunorubicin–PEG–FOL complex of the...