In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...

Energy gaps, AXsar (X=E, H and G) (AX.,.,-=lia,„,,,InrX“dpka,) between single (s) and triplet (I) states werecalculated at B3LTP/6-3 I 1.HO" level of theory. Our results showed that electron donating substituents(G = -NHz, -OH. -CH), -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawingsubstiluents (G -CF2. and -NO:) lead to decrease the singlet-triplet energy gaps of Ar -...

The concept of geometric-arithmetic indices was introduced in the chemical graph theory. These indices are defined by the following general formula:     ( ) 2 ( ) uv E G u v u v Q Q Q Q GA G , where Qu is some quantity that in a unique manner can be associated with the vertex u of graph G. In this paper the exact formula for two types of geometric-arithmetic index of Vphenylenic nanotube ar...

Classical evolutionary game theory allows one to analyze the population dynamics of interacting individuals playing different strategies (broadly defined) in a population. To expand scope this framework allow us examine evolution these individuals’ over time, we present idea fitness-generating (G) function. Under model, can simultaneously consider (ecological) and strategy (evolutionary) dynami...