The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...

In this research at the first (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemica...

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid  drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η)...

A signed graph (G,Σ) is a G together with set Σ⊆E(G) of negative edges. circuit positive if the product signs its edges positive. balanced all circuits are The frustration index l(G,Σ) minimum cardinality E⊆E(G) such that (G−E,Σ−E) balanced, and k-critical l(G,Σ)=k l(G−e,Σ−e)<k, for every e∈E(G). We study decomposition subdivision critical graphs completely determine t-critical graphs, t≤2. Cri...

Let σ = {σi|i ∈ I } be a partition of the set all primes ℙ and G finite group. A ℋ subgroups is said to complete Hall σ-set if every member ≠1 σi-subgroup for some i contains exactly one such that σi ⌒ π(G) ≠ ∅. group σ-primary it σi-group i. subgroup be: σ-permutable in possesses AH x H xA G; σ-subnormal there chain A0 ≤ A1 … At either Ai − 1 ⊴ or /(Ai 1)Ai 1, …, t;