eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2017-04-01
4
2
28
38
10.22034/ijnc.2017.35320
35320
مقاله پژوهشی
QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
Hamideh Shahzad
1
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
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.
https://www.ijnc.ir/article_35320_e178cc9940fd21414dc164212c191ba4.pdf
NBO
Glycine
Alanine
natural charge
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2017-04-01
4
2
39
43
10.22034/ijnc.2017.35323
35323
مقاله پژوهشی
Thermodynamic-Biochemical Study of Complexes of Intermediate Elements with α-Amino Acids in Some Proteins with Active Site
Olduz Tkach
1
Department of Chemistry, School of Engineering, Presidency University, Bengaluru-560064, India.
In this paper, the quantum chemistry calculations related to the structural parameter of the chromite and molybdate anions and the complexes obtained from them with the glycine and alanine amino acids were performed. The calculations were carried out using HF and DFT methods and in the base series 6-31G *. Thermodynamic studies related to the formation of complexes have been considered and their equilibrium constant has been calculated. Finally, by comparing the thermodynamic factors, the stability of the complexes was determined relative to each other.
https://www.ijnc.ir/article_35323_623964212211946c9fb162d73e2e7961.pdf
thermodynamic
Biochemical
Molybdate anions
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2017-04-01
4
2
44
49
10.22034/ijnc.2017.35324
35324
مقاله پژوهشی
The Study of Electron-orbital Properties of Bipolar Energy of Complex (2,6-diaminopyridinium bis (4-hydroxy-pyridine-2,6,6-dicarboxylate) dihydrate chromate III))) with Alteration of Ligands by Computational Methods
Salvador Casgrande
1
Department of Chemistry, College of chemistry, Universidade Federal de Mato Grosso do Sul, Brasil.
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.
https://www.ijnc.ir/article_35324_2cfb5cf7358a5f784cfff0f14b1f04c6.pdf
(2
6-diaminopyridinium bis (4-hydroxy-pyridine-2
6
6-dicarboxylate) dihydrate chromate III)))
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2017-04-01
4
2
50
55
10.22034/ijnc.2017.35325
35325
مقاله پژوهشی
Comparison of Stability Cu(C7H3NO4)2 and Valance / Charge Ratio of Oxygen and Carbon atoms in the Complex by Changing the Vinyl, Acetylene, isopropil
David Collins
1
Department of Chemistry, College of chemistry, Chernivtsi National University, Ukraine.
In the complex (bispyridine -2 and 6-dicarboxylate copper II)) at position H number 26 with modifications of ligands such as vinyl, acetylene and isopropyl, changes in the valance / charge ratio for oxygen and carbon atoms in these complexes have been investigated by methods Initial calculations (ab initio) have been performed at two levels of HF, DFT. Finally, their stability is compared with the tables and charts resulting from the calculations performed.
https://www.ijnc.ir/article_35325_188dc624add4be8cbd3b98d2dafe5df3.pdf
Bispyridine -2 and 6-dicarboxylate copper II
DFT
Complexation
HF
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2017-04-01
4
2
56
60
10.22034/ijnc.2017.35326
35326
مقاله پژوهشی
Computational Computation of the Efferene Structure on the Para phenylene diamine
Shohreh Maleki
1
Department of Chemistry, Sirjan Branch, Islamic Azad University, Sirjan, Iran.
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.
https://www.ijnc.ir/article_35326_99c98d534cb248689c3f879299af623f.pdf
Paraffenylenediamine
Fullerenes
Chemical potential