International Journal of new Chemistry
Volume:3 Issue: 1, Winter 2016

The asymmetric unit of the title compound,  Contains two independent molecules. The Cu atoms are four coordinated in distorted tetrahedral configuration by two atoms from 5,5`-dimethyl-2,2`- bipyridine and two terminal atoms. In the Cuystal structure, inter molecular hydrogen bonds link the molecules. The are  contacts between the methyl groups and the pyridine and five member rings containing Cu atoms.  Contacts also exist between the pyridine rings.

In this research at the first complexes 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), Formazan dyes have become important reactive dyes for cotton. Formazan dyes are also used in analytical chemistry because of the high color intensity of many of their metal complexes. The chemistry of formazans was first exploited in 1962 by MacDonald to produce color photographs [1].The complexes assume a planar tetragonal structure so that two monodentate ligands can occupy free coordination sites at the apices of an octahedron. The copper complex of 1,5-bis(2-hydroxyphenyl)-3-cyanoformazan probably  exists as tricyclic structure (Fig 1) because of the increased acidity of the phenolic hydroxyl group. Metal complexes of tri- and tetra dentate formazans are much more stable. At last the data in tables and graphs and shapes were compared and discussed.

Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the blood vessels in your nose and sinuses leads to drainage of these areas and a decrease in congestion. Oxymetazoline is an adrenomimetic that nonselectively agonizes α1 and α2 adrenergic receptors. The fullerenes family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedical applications including acting as pro- and anti-oxidants.  In this report at The first compounds [C60- Oxymetazoline -C65-2X] (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO method. All calculations using Hartree- Fock  the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results indicated that the energy levels of molecular orbital (HOMO & LUMO) in the [C60- Oxymetazoline -C65-2F] have the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments and amount of (C63-C65-C66) angle in these compounds show this trend: RF> R- Br > R- Cl. Both C63-C65 and C65-C66  bonds have this order: R- Cl> R- Br> RF

Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure, or other heart problems. In this report, At the first compounds [C60- Xylometazoline -C65-X] (X=F, Cl, Br) were optimized, then NMR calculations have been done. The results indicate In all noticed carbons atoms Chemical shielding tensor (σ) is lowest and chemical shift tensor(б) is highest in R-F. On the other hand with increasing electroneativity in substituted atom, NICS Index shows this trend: R-F>R-Cl>R-Br. nucleic independent chemical shift (NICS) is considered for Aromaticity. If aromaticity is increased, so , stability is increased and reactivity is increased. All calculations is performed in 6-31g* basis set in HF method and in gas phase.

Parkinson's disease is a degenerative disorder of the central nervous system. It results from the death of dopamine-containing cells in the substantia nigra, a region of the midbrain; the cause of cell-death is unknown. Procyclidine is used to treat parkinsonism (slowed movements, stiffness of the body, uncontrollable body movements, weakness, tiredness, soft voice, and other symptoms caused by damaged nerves in the brain). Procyclidine is also used to treat problems with moving and drooling that may be caused by certain medications for mental illness. Procyclidine is in a class of medications called antispasmodics or antimuscarinics. It works by preventing sudden tightening of the muscles. In this Study at the first compounds [C60- Procyclidine–Cn-2X]+ and [Procyclidine-Cn-2X]+ (X=F,Cl,Br) were optimized (n is similar to in two compound). All calculations is done in 6-31g* basis set in HF method and in gas phase. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the RF has the lowest value. C62-X, C62-N61 has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: R-2Br > R-2Cl> R-2F.This is noticeable that the trends in these compounds are quite similar but the values in only drug are more intense than drug with fullerene.