the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

we have calculated the phonon frequencies of kc1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. we also calculated griineisen parameters for all modes at x and l points in the brillouin zone. finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficients c...

density functional theory (dft) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (qcc) parameters of armchair and zigzagboron nitride nanotubes (bnnts). optimization processes have been performed to relax the original andimpure structures of the investigated bnnts. afterwards, the qcc parameters have been evaluated...

we have performed density functional theory (dft) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (sints). to this aim, the structures of pristine and defective(5,5) sints have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

objective(s): vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. structural study and finding the active site of vinblastine are the targets of this research.   materials and methods: vinblastine was optimized in vacuum and then in different solvents by density functional theory (dft) method. nuclear magnetic resonance (nmr) ...

in this study, we present the work on the physicochemical interaction between the anti-cancer alkaloidberberine (brb) and dna with the purpose of designing drugs that interact more with dna. molecularmodeling on the complex formed between berberine and dna presented that this complex was undeniablyfully able of participating in the formation of a stable intercalation site. besides, the molecula...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...