JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY
Year:2013 | Volume:10 | Issue:3|Papers Count:7

In this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based on three active sites of glycine and one C atom or one B atom in C12B8 were analyzed through the density functional theory. It was found out that the binding of glycine to C12B8 generated a complex. Our results were extremely relevant in order to identify the potential applications of functionalized C12B8 as drug delivery systems. Glycine prefered to interact with the C12B8 cage via its carbonyl oxygen (B=O) active site. B atoms were relatively favored in energy over the C atoms in the C12B8- glycine while the stable ordering of three active sites on glycine molecule was =O site> -O site> -N site.

Using the Gaussian 2003 software and MP2/6-311+ G method for the C2H4: O2, CO:Cl2 and CO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G method for the O2:O2 pair the optimized interaction energies between two considered pair molecules of studied gases (C2H4:O2, CO:Cl2, CO2:H2O, O2:O2 and CO2:CO2 pairs) as a function of the distances between the centers of two considered molecules were evaluated and the results were interpreted according to the Lennard-Jones equation. In addition, the second virial coefficient of each pair gas was calculated upon the appropriate equations of statistical thermodynamics. The resultant coefficients were almost comparable with those are available in the literature.

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 ether verified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrational stability, energy gaps, natural bond population analysis, and nonlinear optical responses investigated theoretically. The changes of standard enthalpies for ionization reactions and electron affinity reactions studied as well. The presence of double bonds in BN isomers of 12c4 might develop their host-guest chemistry. Moreover, the results of ionization potentials and electron affinities calculated by single point calculations showed good correlation with those of thermochemistry ones. The observed correlations clearly suggest a lower cost of computations for the mentioned physical properties. The polarizability and hyperpolarizability results introduced some BN substituted crown ethers as efficient candidates for construction of practical devices for optical harmonic generation and signal processing.

At the present study, different properties of Sarin with the formula [(CH3)2CHO] CH3POF was studied in gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electrical parameters were carried out in gas phase with the Hartee -Fock method coupled to 6-31g* basis sets for all atoms. The results obtained from a comparison between tables and charts came up for discussion and analysis.

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 a compartion between optimized structures of Pyrazole molecule in aspect of thermodynamic parameters such as enthalpy (Ho), Gibbs free energy (Go) and entropy (So) in presence of metallic ion (Fe2+), was performed. Thermodynamically analysis indicate that the relative enthalpy (Ho) and Gibbs free energy (Go) are negative values but entropy (So) is positive value for Pyrazole-Fe2+ complex, suggesting thermodynamic favorability for covalent attachment of Pyrazole into Fe2+ ion. Also, the results show with increasing dielectric constant of solvent the stability of Pyrazole -Fe2+ complex increases.

Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction effects of Tyrosine on Graphene was investigated through attachment to three different base positions. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO was determined and related parameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximum amount of electronic charge transferred. The Graphene oxide has the capability to act as adrug nano carrier and also as a mixture with special electrical properties. The results of this investigation also show that the attachment of Tyrosine Amino acid, as an organic compound, to the chemical structure of Graphene can change these capabilities to a great extent and also increase the role that this mixture already plays in medical, Pharmaceutical, and electronic industries.