In this work, the results relating to the mean activity coefficient measurements for ionic liquid of 1- propyl -3 methylimidazolium bromide, [PMIm]Br in ethanol+ water mixtures have been reported using potentiometric measurements at T=( 298.2, 308.2 and 318.2)K. The electromotive force (emf) measurements were performed on the galvanic cell of the type:Br-ISE│[PrMIm] (m) ethanol (wt.%), H2O (1−w...

The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...

To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...

The low-lying electronic states of Ga2N, GaN2 and the corresponding anions and cations have been investigated using B3LYP, MP2, CCD, complete active space multi-configuration self-consistent field technique (CASSCF) and multi-reference singles + doubles configuration interaction (MRSDCI) calculations. Potential energy surfaces, geometries, energy separations, adiabatic ionization energies, elec...

Introduction: Nowadays, the use of heavy ion beams in cancer therapy have been developed worldwide.   Materials and Methods: It requires accurate understanding of the complex processes of ion interaction with matter, as it is the calculation the relative dose & range of these ions in matter. In the present study we used FLUKA as a numerical Monte Carlo simula...

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...

The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic char...

Objective(s): In this study we evaluate the impact of the different aspects of Gold Nano-Particles (GNPs) on the target absorptive Dose Enhancement Factor (DEF) during external targeted radiotherapy with photon beams ranging from kilovolt to megavolt energies using Monte Carlo simulation. Methods: We have simulated the interaction of photon beams wi...

Substituent effects in halogen bonding complexes involving aromatic rings are investigated. We have analyzed how the interaction energy (the RI-MP2/aug-cc-pVDZ level of theory) is affected by the substitution in both halogen bond donor and acceptor aromatic moieties. In addition, we have used two different aromatic electron donor molecules pyridine and cyanobenzene, which allow us to study the ...