Heats of formation of energetic materials can be obtained either experimentally or theoretically. In order to compare the results of the two methods, some correlation methods were proposed in this study. The molecular structures and heats of formation of nitrobenzenes, nitrotoluenes, nitroanilines, and nitrophenols were calculated by Dewar's AMI and Stewart's PM3 methods. Correlations of heats ...

Invitro antioxidant activity and Molecular modeling studies of nine chromone derivatives optimize their inhibitory activity against Poly [ADP correlated to different molecular properties. The AM1and PM3 semiempirical methods are used to estimate vertical ioniz tion potentials (IPv’s), electron affinity (EA tion coefficient (LogP), hydration energ regression analysis are proposed. The leave fina...

The acid dissociation constants of potential bioactive fused ring thiohydantoin-pyrrolidine compounds were determined by potentiometric titration in 20% (v/v) ethanol-water mixed at 25 ± 0.1°C, at an ionic background of 0.1 mol/L of NaCl using the HYPERQUAD computer program. Proton affinities of potential donor atoms of the ligands were calculated by AM1 and PM3 semiempiric methods. We found, p...

One of the basic facts of group theory is that each finite group contains a Sylow p-subgroup for each prime p which divides the order of the group. In this note we show that each vertex-transitive selfcomplementary graph has an analogous property. As a consequence of this fact, we obtain that each prime divisor p of the order of a vertex-transitive self-complementary graph satisfies the congrue...

Firstly, this work shows the crosslinking of Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/SWCNT/PMMA) nanocomposite at 298.15K using PM3 semi-empirical method (Parameterized Model number 3), where reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, Monte Carlo simulation carried out 303.15, 313.15 323.15K, Gibbs free ener...

The ability of the present semiempirical quantum mechanics methods are surveyed for reproducing the transannular interaction in the bifunctional N-phenyl-5-azocanones. The AM1 method is the best with the order of reliability being Am1, PM3, MNDO and MINDO/3. AM1 calculations were then carried out for quantification of transannular interaction. The n(o) ionization potential has be...