@article { author = {Shahzad, Hamideh}, title = {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}, journal = {International Journal of New Chemistry}, volume = {4}, number = {2}, pages = {28-38}, year = {2017}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2017.35320}, abstract = {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.}, keywords = {NBO,Glycine,Alanine,natural charge}, url = {https://www.ijnc.ir/article_35320.html}, eprint = {https://www.ijnc.ir/article_35320_e178cc9940fd21414dc164212c191ba4.pdf} } @article { author = {Tkach, Olduz}, title = {Thermodynamic-Biochemical Study of Complexes of Intermediate Elements with α-Amino Acids in Some Proteins with Active Site}, journal = {International Journal of New Chemistry}, volume = {4}, number = {2}, pages = {39-43}, year = {2017}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2017.35323}, abstract = {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.}, keywords = {thermodynamic,Biochemical,Molybdate anions}, url = {https://www.ijnc.ir/article_35323.html}, eprint = {https://www.ijnc.ir/article_35323_623964212211946c9fb162d73e2e7961.pdf} } @article { author = {Casgrande, Salvador}, title = {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}, journal = {International Journal of New Chemistry}, volume = {4}, number = {2}, pages = {44-49}, year = {2017}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2017.35324}, abstract = {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.}, keywords = {(2,6-diaminopyridinium bis (4-hydroxy-pyridine-2,6,6-dicarboxylate) dihydrate chromate III)))}, url = {https://www.ijnc.ir/article_35324.html}, eprint = {https://www.ijnc.ir/article_35324_2cfb5cf7358a5f784cfff0f14b1f04c6.pdf} } @article { author = {Collins, David}, title = {Comparison of Stability Cu(C7H3NO4)2 and Valance / Charge Ratio of Oxygen and Carbon atoms in the Complex by Changing the Vinyl, Acetylene, isopropil}, journal = {International Journal of New Chemistry}, volume = {4}, number = {2}, pages = {50-55}, year = {2017}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2017.35325}, abstract = {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.}, keywords = {Bispyridine -2 and 6-dicarboxylate copper II,DFT,Complexation,HF}, url = {https://www.ijnc.ir/article_35325.html}, eprint = {https://www.ijnc.ir/article_35325_188dc624add4be8cbd3b98d2dafe5df3.pdf} } @article { author = {Maleki, Shohreh}, title = {Computational Computation of the Efferene Structure on the Para phenylene diamine}, journal = {International Journal of New Chemistry}, volume = {4}, number = {2}, pages = {56-60}, year = {2017}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2017.35326}, abstract = {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.}, keywords = {Paraffenylenediamine,Fullerenes,Chemical potential}, url = {https://www.ijnc.ir/article_35326.html}, eprint = {https://www.ijnc.ir/article_35326_99c98d534cb248689c3f879299af623f.pdf} }