intermolecular potential energy surface (ips) for protein — protein has been examined using rhf, dft-b3lypand mp2 levels of theory with 6-31g, 6-31g* basis sets. a number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

Sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidantand anti-cancer agent, and reduces blood pressure, and also has anti-allergic Effects.In this article, six theoretical methods have been used for calculation of physical parameters insolforaphane and several similar compounds. We calculated physical parameters like atomic charges.energy (AE) ...

Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...

Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** leve...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

In this study synthesized and characterization of (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime for both experimental computational was reported. The solid-state FT-IR spectrum observed in the range 4000–400 cm-1 CDCl3 solvents were used 1H 13C NMR analysis. molecular geometry calculated using Density Functional Theory (DFT/B3LYP) method ground state with 6-31G(d, p...

In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...

ab initio and dft methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.the related tautomer in gas phase have been studied at hf/6-31g, hf/6-31g* and b3lyp/6-31g* levels oftheory. the structures,enthalpies,entropies,gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...

In this paper we report the synthesis of 2-((E)-1-(2-((E)-1-(2-hydroxyphenyethylideneamino) phenylamino) ethyl) phenol.In addition to its synthesis we present AM1 and B3LYP/6-31G* calculations to characterize the physical properties of this molecule. Finally, the antifungal and antibacterial activities of this derivative have been evaluated Introduction Schiff bases are an important class of li...