A signed graph is an ordered pair Σ=(G,σ), where G a and σ:E(G)⟶{+1,−1} mapping. For e∈E(G), σ(e) called the sign of e for any sub-graph H G, σ(H)=∏e∈E(H)σ(e) H. having each cycle +1 balanced. Two vertices in are antipodal if dG(u,v)=diam(G). The A(G) with vertex set that same as two u,v adjacent antipodal. By d-antipodal GdA we refer to union A(G). Given ΣdA=(GdA,σd) σd defined follows: σd(e)=...

In this research at the first fluoxetine drug and 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 ), chemical hardness (η), Thermodynamic Properties was determi...

In the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in HMgH···Li+(Na+)···NCCl, Li+(Na+)···HMgH···ClCN and HMgH···ClCN···Li+(Na+) complexes by means of ab initio calculations. To better understand the cooperative or diminutive effects in the ternar...

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...