with the aim of recognizing the steric effects on the silylenic r2c6h6si structures, dft calculationsare carried out on 8 structures of r2c6h6si (where r is hydrogen (h), methyl (me), isopropyl (i-pro),and tert-butyl (tert-bu)). these species are at either triplet (t) or singlet (s) states. singlet–tripletenergy separations ( me (20.32) > t-bu (15.92).all singlet states of r2c6h6si, are more st...

purpose: to evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (dft) methods.   materials and methods: naphazoline belongs to the imidazoline class of sympathomimetics.   the present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of gaussian program in b3lyp/6-31g leve...

Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated through attachmentto three different base positions. Different parameters such as energy levels, the amount ofChemical Shift in ...

There is a growing interest in probing the mechanism of catalytic transformations effected by non-heme iron-oxo complexes as these reactions set a platform for understanding the relevant enzymatic reactions. The ortho-hydroxylation of aromatic compounds is one such reaction catalysed by iron-oxo complexes. Experimentally [Fe(II)(BPMEN)(CH3CN)2](2+) (1) and [Fe(II)(TPA)(CH3CN)2](2+) (2) (where T...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

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 ...