the interaction of fe2+ ion with pyrazole was theoretically studied by gussian 03, software at hf/(lanl2dz+6-31g) and hf/ (lanl2dz+6-31g (d)) levels in gas phase and solution. in this study acompartion between optimized structures of pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (h°), gibbs free energy (g°) and entropy (s°) in presence of metallic ion(fe2+), was perfor...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

this study represents effect of four variables in performance of a heat-pump in two cities of tehran and rasht. a computer program has been developed, simulating a certain heat pump acting in different environments with different refrigerants in heating season. the analysis is based on a homogeneous model. effect of different refrigerants, depth of the buried heat exchangers and moisture conten...

The current study aimed at in vitro investigating the kinetic study and thermodynamic analysis of mebendazole drug released from electrospun cellulose nanofiber in which guar gum is used as a release controller. The nanofibers were fabricated by electrospinning technique. The fibers were boosted by different controller guar gum 10 at 50, 250, and 500 ppm concentrations. The drug releas...

The thermodynamic functions such as enthalpy, H°, Gibbs free energy, G°, and entropy, S°, of Arginine and Lysine amino acids were theoretically studied at different polar solvents by using ²Gaussian o3², software. First, the structural optimization of isolated Arginine and Lysine were done in the gas phase by applying the Density Functional Theory (B3LYP) level ...

This chapter reviews the most popular theoretical methods to compute changes in protein–protein binding affinities and relative free energies due to substitution of amino acid residues. It includes techniques for computing free energy changes associated with alchemical mutations, like free energy perturbation or thermodynamic integration, as well as more approximate methods such as the linear i...

The, submaximal, thermodynamic efficiency of aerobic microbial growth depends on whether no consumption / production of 02, or no carbon product other than biomass, is admitted into the assimilation equation. When the growth substrate has a low degree of reduction, the former efficiency approaches 22 % whilst the latter approaches 54 %. Expectations for maximal growth rate at optimum efficiency...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

The thermodynamic functions such as enthalpy (H), Gibbs free energy (G) and entropy (S) ofPyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°C by usingGussian o3, software. First, the structural optimization of isolated Pyrazole was done in the gas phaseby appling the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G(d) basissets. Moreover, v...