The fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. In this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So ,  a novel method for computing the new descriptors to construct a quantitative rela...

In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose, first, the materials on both sides of the reaction were the geometric optimization, then, calculation related to the thermodynamic parameters were done on all them. Then, the va...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

Fourier analysis of the parametric profile of a sequence for the detection and localization of the structural motifs that are characteristic for biologically related proteins has been proposed. In order to select parameters that are most appropriate for this analysis, the informational capacity of 226 physicochemical, thermodynamic, structural and statistical amino acid parameters was analyzed....

the thermodynamic of the known and very effective catalytic system, hydrogen peroxide (h2o2) and methyltrioxorhenium (mto) is studied in different solvents using uv-visible spectroscopic method. the thermodynamic parameters (δg, δh and δs) for two equilibrium reactions, mto + h2o2 ⇌ a + h2o and a + h2o2 ⇌ b.h2o (a, [mere(o)2(o2)]; b.h2o, [mere(oh2)(o)(o2)2]), are determined. the obtained free e...

In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical andelectronic properties were studied in solution and gas phases. For this investigation, the chosensolvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with variouspolarities. The influence of solvent polarity on the thermodynamic, structural, solvation energyparameters and frontier or...