Natural food pigments are commonly utilized for the improvement of the qualitative properties of foods and/or inhibit the development of chronic and degenerative diseases. Several studies have documented the beneficial health effects of natural food pigments, such as anthocyanins, chlorophylls, and carotenoids. These effects mainly depend on the stability, bioactivity, and bioavailability of th...

In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The depend...

Combustion in homogeneous charge compression ignition (HCCI) engine is controlled auto ignition of well-mixed fuel, air and residual gas. Since onset of HCCI combustion depends on the auto ignition of fuel/air mixture, there is no direct control on the start of combustion process. Therefore, HCCI combustion becomes unstable rather easily especially at lower and higher engine load. Charge strati...

Tris-(2-hydroxybenzylidene)triaminoguanidinium salts having six alkyl chains with proper spacing served as new molecular building blocks for the formation of porous honeycomb networks by van der Waals interaction between interdigitated alkyl chains at the liquid/graphite interfaces.

A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

In this research work at The first compounds [C60- 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol-C65-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock  the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of mol...