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...

The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. In order to find the most stable phase of MC (M=Al, Ga and In), we study them in zinc-blende (ZB), rocksalt (RS), wurtzite and NiAs crystal structures. W...

In this paper, we study the effect of single Boron/Nitrogen impurityatom on electronic properties of a silicene nano flake. Our calculations are basedon density functional theory by using Gaussian package. Here, one Si atom insilicene nano flake substitutes with a Boron/Nitrogen atom. The results show thatsubstitution of one Si atom with single Boron/Nitrogen atom increases distanceof impurity ...

The effect of alkyl substituents on the C-phenyl and/or the N-Phenyl ring of benzophenylhydroxamic acid on their molecular structure and hydrogen bonding has been investigated. The predominant configuration in CHCl3 is determined by steric and electronic effects. Substituents on the C-phenyl ring favor the cis configuration, while substituents in the N-phenyl ring favor a trans c...