In the literature, popular electronic structure principles regarding electronegativity, chemical hardness and electrophilicity concepts are available. It is undeniable that the equalization principles related to reactivity indexes such as electronegativity, hardness, and electrophilicity have been widely used to calculate the partial charges of atoms in a molecule. It is apparent that all such ...

polythiophenes are of considerable interest as synthetic metals. the optical properties of polythiophenes can be easily affected by alkyl chain or other side groups to the thiophene ring. the effect of polymerization degree on the energy gap was studied in the case of polythiophene as a conjugated polymer at b3lyp/6-31+g(3d,3p) level of theory. up to n = 16 could be confident that this degree o...

Nitrogen deposition has dramatically altered biodiversity and ecosystem functioning on the earth; however, its effects on soil bacterial community and the underlying mechanisms of these effects have not been thoroughly examined. Changes in ecosystems caused by nitrogen deposition have traditionally been attributed to increased nitrogen content. In fact, nitrogen deposition not only leads to inc...

This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very imp...

function f: G  , with this property that f(G1) = f(G2) if G1 and G2 are isomorphic. There are several vertex distance-based and degree-based indices which introduced to analyze the chemical properties of molecule graph. For instance: Wiener index, PI index, Szeged index, geometric-arithmetic index, atom-bond connectivity index and general sum connectivity index are introduced to test the perf...