Iranian Chemical Science and Technologies Association International Journal of New Chemistry 2645-7237 3 1 2016 01 01 Quantum Mechanic Studies of Natural Bond Orbital & Stabilities of [CuCH2SiMe3]4Complexes With Different Halogens 1 6 34957 10.22034/ijnc.2016.34957 EN Arezo Batebi Department of Inorganic Chemistry, Faculty of Chemistry, University College of Science, University of Tehran, Tehran, Iran P.O. Box 14155-6455, Tehran, Iran Somaieh Kopaiee Malek Department of Inorganic Chemistry, Faculty of Chemistry, University College of Science, University of Tehran, Tehran, Iran P.O. Box 14155-6455, Tehran, Iran Journal Article 2015 11 06 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. https://www.ijnc.ir/article_34957_2c3a28863660ecb9b115d806e7581d1c.pdf

Iranian Chemical Science and Technologies Association International Journal of New Chemistry 2645-7237 3 1 2016 01 01 Theoretical Study of Effect Ligands on Molecular & Orbital Properties of Cu Complexes of Industrial Dyes Formazan 7 11 34958 10.22034/ijnc.2016.34958 EN Farideh Ahmadi Department of chemistry, Faculty of Science, Central Tehran Branch, Islamic Azad University, Tehran, Iran Journal Article 2015 12 06 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. https://www.ijnc.ir/article_34958_0ff768b9aec0057b915265fb8fccbe3a.pdf

Iranian Chemical Science and Technologies Association International Journal of New Chemistry 2645-7237 3 1 2016 01 01 A Theoretical Study of Dipole Moments, Energy Levels and Structural Parameters in the Oxymetazoline Drug as a Nano Carrier Based on Fullerene with Changing Substitution 12 17 34959 10.22034/ijnc.2016.34959 EN Sima Amani Saghezchi Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran. Journal Article 2015 12 01 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 https://www.ijnc.ir/article_34959_f804411d398dd198bf24e255a639e4c4.pdf

Iranian Chemical Science and Technologies Association International Journal of New Chemistry 2645-7237 3 1 2016 01 01 A Theoretical Study About Substituted Effect in Current Ring and Aromaticity with NICS Index in Nano Carrier Xylometazoline Drug 18 23 34960 10.22034/ijnc.2016.34960 EN Zeinab Ahmadi Young Researchers Club, Shoushtar Branch, Islamic Azad University, Shoushtar, Iran. Journal Article 2015 12 02 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. https://www.ijnc.ir/article_34960_cdb36ea731ecf2d69881eaff7220b10e.pdf

Iranian Chemical Science and Technologies Association International Journal of New Chemistry 2645-7237 3 1 2016 01 01 Comparison of Structural Parameters in Antiparkinson's drug: Procyclidine & its Nano Carrier Based on Fullerene with Calculation Chemistry 24 30 34961 10.22034/ijnc.2016.34961 EN Maryam Jalalifard Department of Chemistry, Faculty of Sciences, Shahid Chamran Universitry, Ahvaz, Iran Journal Article 2015 12 01 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. https://www.ijnc.ir/article_34961_43a1ae79172584614c51a14d036c9d6b.pdf