International Journal of New Chemistry

28-38

Authors: Hamideh Shahzad

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, Valance and Reedberg to the natural charge of atoms and its relation with complex stability have been considered.

44-49

Authors: Salvador Casgrande

In this report, using the ab initio method of stability and electron-orbital properties of the complex (2,66-diaminopyridinium bis (4-hydroxy-pyridine-2, 6-dicarboxylate) dihydrate chromate III) with a change of ligand at position 17 It has been studied with ligands such as F, Cl, Br,,, and. The results indicate changes in energy levels, bipolar moments, and sustainability rates due to these changes in these bonds.

56-60

Authors: Shohreh Maleki

In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a single-full-time region connected with fullerene through carbon atoms was reported. Experimental research was simulated and optimized using GIS software. Then the NBO calculations were performed on them. All calculations using the gossip software were performed in the 6-31 G * base series of the Factor Faster Phase. The results showed that when the compound is connected to the fullerene, the energy gap and its chemical hardness are low , Thus increasing its reactivity and bipolarity. Also, the natural gravity of volt-quantum capacities was considered comparing them in similar positions in compound interactions separately and fullerene. All evidence suggests that the electrons are fullerene and the transfer of electrons from paraffenylenediamine to fullerene.

1-5

Authors: Neda Niakan

In this research at the first complex and its halogenated derivatives were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. In the 1- (4-fluorophenyl) -2, 3-dihydro-1 H-naphto- [1, 2-e] [1, 3] oxazine-3-n, there are 4 rings, respectively, rings from the side attached to the halogen They are named C, B, A, and D. Calculations and studies show that the amount of aromatics in the halogen-ring A in all cases has the highest number. In the B loop, the predicted aromatize level is zero, and in the ring C and D, relative to the A loop, the aromaticity increase is as follows: A > D> C In the next stage of the study, with the replacement of the halogen ring A from F to I, this process was researched. In ring A, when halogens were changed, the increase in aromaticity in halogenated compounds was as follows: F> Cl> Br> I. The data in tables and graphs and shapes were compared and discussed.

12-16

Authors: Maryam Afshar

In the 1- (4-fluorophenyl) -2,3-dihydro-1 H-naphto- [1 and 2-e] [1 and 3] oxazine-3-n, there are 4 rings, respectively, rings from the side attached to the halogen They are named C, B, A, and D. Calculations and studies show that the amount of aromatics in the halogen-ring A in all cases has the highest number. In the B loop, the predicted aromatism level is zero, and in the ring C and D, relative to the A loop, the aromaticity increase is as follows: A > D> C In the next stage of the study, with the replacement of the halogen ring A from F to I, the following process was observed.In ring A, when halogens were changed, the increase in aromaticity in halogenated compounds was as follows: F> Cl> Br> I

87-92

Authors: Omid Aminian

In this study, the drug combination of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride or Procychelidine was applied on fullerene and its dual halogen derivatives were optimized in the position of carbon 62. In this study, using initial computation methods, the rate of participation of atomic orbitals and hybrid coefficients in adjacent adjacent atoms was calculated, and the Procyclidine 2X-C60 composition was studied by varying substitutions such as Br, Cl, F. The results indicate the change in the rate of orbital participation and the degree of sustainability affected by these changes in this link.

98-104

Authors: Helen Lgaz

In this study, high energy energy derivatives of TEX with different carbon-containing fullerenes at different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.

112-116

Authors: Mehmet Larit

In this study, the combination of Phenergan C17H2ON2S, in which two aromatic rings are present, are attached to the rings at carbon position 5 and 13 halogens, and the changes in the asymmetric parameter, the convex constants, and the chemical displacement of the lateral carbon atoms are calculated. It shows that with the change of halogen based on the electronegativity of the fluorine atom, the contiguous constants always have the lowest values and chemical displacement in most of the carbon atoms studied.

57-61

Authors: Sharzad Mehrara

In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C62, N61-C62 and N61-C62 and the ratio Core / charge of halogens. Interesting that in all cases studied listed the lowest values for each case to combine computing with fluorine substitute is concerned. All calculations is done in 6-31g* basis set in HF method and in gas phase.

69-73

Authors: Saeedeh Moghadasi

In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ), chemical hardness (η) , Energy Gap, Chemical Hardness, Chemical Potential, Dipole moment parameters between Adenine tautomers and their fullerene derivatives were calculated .This organic base as a chemical component of DNA and RNA plays an important role in our body. In this study of fullerenes, we used a nano carrier. The data in tables and graphs and shapes were compared and discussed.

79-86

Authors: Shohreh Nikandish

Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedical applications. In this report, at the first Tetryzoline drug located on fullerene and halogen derivatives (in carbon position 69) [C60- Tetryzoline – C69-X] (X=F, Cl, Br) were optimized. Then the calculation of natural bond orbital was performed with the NBO technique. All calculations using Hartree- Fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbitals (HOMO & LUMO) in the R-F have the lowest value. C69-F is shortest bond and most Strength. Comparison of the dipole moment of compounds shows this trend: R-F> R-Cl> R-Br.

31-35

Authors: Mahsa Dastpak

Clonidine has two aromatic rings in which halogens are attached to one ring in this study, both in drug state and in fullerene nanostructure, and by changing the type of halogen at the * HF / 6-31G level and in The gas phase was first optimized and then the NBO calculations were performed. The results obtained in N61, N63 and N5, N3 indicate the highest rhizanese energy and load transfer that, with variations in the type of halogen from fluorine to bromine, in all resonance energies in the nanoparticle The drug shows more values, while in all situations, the amount of drug load in the drug is similar to the nano-carrier in the same conditions.

41-46

Authors: Maryam Sartipi

A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased congestion. It is an active ingredient in several over-the-counter formulations including Clear Eyes and Naphcon eye drops.In this research work at The first compounds [C60-Nafazolin-Cn-2X]+ and [Nafazolin-Cn-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the RF has the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: RF> R-Cl> R-Br but to be noticed that with same trend in nano carrier dipole moment is reducing. The values of Charge transfer energy for σ σ* (C7 - X26 C5 - N6 ) show this order R-Br> R-Cl > R-F

52-56

Authors: Marjan Firoozeh

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug 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 determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.