The term electronegativity was introduced by Linus Pauling, who characterized on the basis of thermodynamic data from the energies of the single bonds. In present study, the Density Functional Theory (DFT) was used to calculate electronegativity of atoms. The base of calculation is similar to Pauling and Mulliken methods. The results indicate that the largest value of electronegativity for Fluorine atom and then plotted the electronegativity values versus to atomic numbers. We have selected scale of electronegativity base on Pauling’s method. Also we presented an empirical formula for electronegativity calculation that the value of the electronegativity is a function of number of valence electron, in addition to ionization potential and electron affinity. Our novel strategy designed by Natural Population Analysis (NPA) method. All calculations were performed using B3LYP method and aug-cc-pVTZ, 6-311++G (2df), SDDALL and LANL2DZ basis set in Gaussian 03W.

Purpose: The science of interpretation, as the most important science responsible for understanding the Qur'an, needs to be methodized and updated so that the teachings of the Qur'an can be used easily for all classes of people. In the present study, the meaning of "future research in interpretation" is the ability to create desirable models for more efficient interpretation in the future, by using scientific tools, creativity and relying on the foundations and rules of interpretation and compensating the damages of interpretation in the past.Method: This research, with descriptive analytical method, answers the question, what are the fields and requirements of future research in interpretation? Findings: The results of the current research are based on the fact that special attention to the Qur'an, as the most important source of interpretation, rationality and methodical consideration in interpretation, attention to the prerequisites of interpretation, interpretation based on the requirements of the time, the need to pay attention to thematic interpretation, studying on the history of interpretation and observing the manners and conditions of interpretation are one of the most important requirements of interpretation in the future. Results: Considering the developments that will take place in the field of knowledge, methods and expectations from science in the future, the interpretation will also change. For this reason, in order not to cause various damages to the interpretation of the Qur'an, it is necessary to pay attention to the various contexts, principles and requirements of the interpretation of the Qur'anic commentators and scholars.

In the present study, the main purpose is the qualitative study on garbage collection in Tehran city. It has been done by qualitative research method. Semi-structured interview and purposeful sampling techniques were used in data collection. To do this, 15 people were interviewed and the sample size in the present study was determined based on theoretical saturation. Thematic analysis was used to analyze the data. Theme analysis was performed at 4 levels of primary, main, central and core themes. A total of 184 initial themes were extracted from all interviews. In the main coding stage, the following 9 main themes were merged. Escape from poverty in the origin and the inevitable choice of inferiority, society's view to garbage collectors, and high stress, strengthening the cycle of academic reluctance and illiteracy, physical and mental torment, unknown horizon and confusion of the Khojies, legal ambiguity and customary definitions and contracts, complaints from relevant institutions, the entry of the mafia and the formation of rent and corruption. Finally, these themes fall into two categories of social harmfulness of recycling and institutional exclusion and illegallity of the status of garbage collectors in the second distrect in the form of the core theme of the structure of socially harmful and institutionally illegal, waste phenomenon explained..

Tetrazole-containing compounds have been the subject of much recent research because of their potential as high energy density materials (HEDMs). In this work, theoretical studies on the 1H-tetrazolyl derivatives of tetrahedrane were done at the density functional theory (DFT) method with the 6-31G (d) basis set without any symmetrical restrictions in order to find the structural and energetically properties. Geometric and electronic structures, natural bond orbitals (NBOs) population, aromaticity of tetrazole rings, thermodynamic properties and detonation performances of these molecules have been studied using mentioned level of theory. Nucleus independent chemical shift (NICS) calculations show the tetrazole rings on the tetrahedrane system are aromatic. The heat of formation (HOF) values of all structures has been calculated by a proper isodesmic reaction. The HOFs are found to be correlative with the number of tetrazole groups. According to the results of the calculations, only tri-substituted derivative of tetrahedrane can be a viable candidate of high energy materials.

The aromatic behavior of the azo-linked cyclopentadienide derivatives have been revealed in various natural compounds. In Tthis research, density functional theory (DFT) calculations at the B3LYP level are used to optimize the geometry of the compounds. In addition, we were interested in the evaluation of the aromaticity of the selected compounds using nucleus independent chemical shifts NICS (0), NICS (0. 5), NICS (1), NICS (1. 5) and NICS (2), bond lengths and bond angles.

In this research DFT/B3LYP method has been employed to investigate the geometrical structures, relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of size on the properties. Through a careful analysis of the successive binding energies, second-order difference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as a function of cluster size, an odd-even alternative phenomenon has been observed. The results show that the clusters with even number of copper atoms present relatively higher stabilities.