The minimum forcing number of a graph G is the smallest edges simultaneously contained in unique perfect matching G. Zhang et al. (2010) claimed that any fullerene was bounded below by 3. However, we find there exists exactly one exceptional F24 with 2. In this paper, characterize all fullerenes 3 construction approach. This also solves an open problem proposed We except for F24, anti-forcing 4...

in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...

We study the exact square chromatic number of subcubic planar graphs. An coloring a graph G is vertex-coloring in which any two vertices at distance exactly 2 receive distinct colors. The smallest colors used such its number, denoted ?[?2](G). This notion related to other types distance-based colorings, as well injective coloring. Indeed, for triangle-free graphs, and coincide. prove tight boun...

This is the first of two papers devoted to tight-binding electronic spectra on graphs with the topology of the sphere. In this work the one-electron spectrum is investigated as a function of the radial magnetic field produced by a magnetic charge sitting at the center of the sphere. The latter is an integer multiple of the quantized magnetic charge of the Dirac monopole, that integer defining t...

In this research at the first fluoxetine drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determi...

In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a single-full-time region connected with fullerene through carbon atoms was reported. Experimental research was simulated and optimized using GIS software. Then the NBO calculations w...

Classification of chemical entities is generally based on identifying the interesting parts and properties of the molecules. However, classes of chemical entities which are highly symmetrical and which contain large numbers of homogeneous parts (such as carbon atoms) are not straightforwardly classified in this fashion. One such class of molecules is the recently developed fullerene family, dis...

Background & Objective: The potent antioxidant property of fullerene C60 nanoparticles and their derivatives has been demonstrated in a wide range of in vitro and in vivo studies. Hence, we examined the effects of fullerene C60 on the oxidative stress parameters at brain and liver of rats in normal situation. Materials & Methods: The study was performed in two groups of Wistar rats (each group...