in theoretical chemistry, molecular structure descriptors are used to compute properties of chemical compounds. among them wiener, szeged and detour indices play significant roles in anticipating chemical phenomena. in the present paper, we study these topological indices with respect to their difference number.

Theoretical and Computational Chemistry has seen a remarkable development in the past decades. While it started as a discipline of a few experts in the 1960s, the field has grown enormously due to advances in computational resources and software packages. In addition to the dramatic increase in computer power, a wide range of methods with predictive capabilities such as density functional theor...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compou...

During the last twenty years the Polyhedral Skeletal Electron Pair Theory and the isolobal analogy have provided a theoretical basis for the rapid experimental developments, which have occurred in metal cluster chemistry. These theoretical principles have been underpinned by m.o. calculations on specific molecules and more generally by the Tensor Surface Harmonic Theory. This paper will review ...