in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...

Density functional theory (DFT) analysis was carried out to explore the antioxidant properties of some flavonoids and fatty acids previously isolated from Psorospermum febrifugum spach. The geometry optimization chemical structures done following B3LYP method 6-311+G (d, p) basis set. DFT methods are fast reliable theoretical models used for evaluating reactivity electronic compounds. Reactivit...

The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA follow an asynchronous one-step mechanism activation enthalpies ranging from 17.7 to 27.9 kcal·mol?1 ...

A density functional theory study was performed to design new N-heterocyclic silyl pincer fullerenes based on the reactions of diaminofullerene with chlorosilanes SiHRCl2. Reaction energies formation fullerene ligands increased through substitution flanking arms CH3 and phenyl groups. However, substituting hydrogen SiH2 methyl slightly corresponding reaction energies; replacing group decreased ...

High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...

In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...

Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness softness quality, chemical potential, electronegativity electrophilicity have been accounted for DMZ. All for...

Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation we...