@article { author = {Aminian, Omid}, title = {Computational Investigation of the Effect of Changes in Halogenated on Factors in Nano-Carriers of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride and C60}, journal = {International Journal of New Chemistry}, volume = {3}, number = {4}, pages = {87-92}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.34990}, abstract = {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.}, keywords = {1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride,Fullerene,Participation of atomic orbital}, url = {https://www.ijnc.ir/article_34990.html}, eprint = {https://www.ijnc.ir/article_34990_5b081228461e821659b59d335301d6cb.pdf} } @article { author = {Jamalvandi, Rohallah}, title = {Evaluation of the Effect of Changes in Halogenated Compounds on NICS of Promethazine}, journal = {International Journal of New Chemistry}, volume = {3}, number = {4}, pages = {93-97}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.34991}, abstract = {In this research at the first Promethazine drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Promethazine is not used as an antihistaminic drug for anyone. In the pharmaceutical composition of promethazine (RS) - N, N-dimethyl-1- (10H-Phenothaiazin-10 yl) -propen-2-amino, two aromatic rings In this study, halogens are connected to one of their loops and the changes in the type of halogen at the surface * HF / 6-31G are calculated. The calculations show that, by changing the type of halogen based on the variation of electronegativity of halogens, the aromatase level is as follows increase. R-F> R-Cl> R-Br. The data in tables and graphs and shapes were compared and discussed.}, keywords = {Promethazine,Hallucination Aromatization,Level HF / 6-31G}, url = {https://www.ijnc.ir/article_34991.html}, eprint = {https://www.ijnc.ir/article_34991_b50411a2ad6c64ffa9e7b1c1d0367991.pdf} } @article { author = {Lgaz, Helen}, title = {Investigating the Energy Efficiency of TEX High Energy Derivatives with Different Carbon Fuller Nano Structures under Different Temperature Conditions by DFT Method}, journal = {International Journal of New Chemistry}, volume = {3}, number = {4}, pages = {98-104}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.35010}, abstract = {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.}, keywords = {High energy energy derivatives,TEX,Functional density theory}, url = {https://www.ijnc.ir/article_35010.html}, eprint = {https://www.ijnc.ir/article_35010_d512ee8781d54c9aca7f911ee2f439b1.pdf} } @article { author = {Banjo, Lily}, title = {Computational Investigation of the Efference of Different Fullerenes on Aktogen High Energy}, journal = {International Journal of New Chemistry}, volume = {3}, number = {4}, pages = {105-111}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.35011}, abstract = {In this research, HMX energy derivatives with different carbon-containing fullerenes in 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.}, keywords = {Aktogen,High energy energy derivatives,HMX}, url = {https://www.ijnc.ir/article_35011.html}, eprint = {https://www.ijnc.ir/article_35011_0323454836eb345c262a6c11f0af1b61.pdf} } @article { author = {Larit, Mehmet}, title = {Study of the Effect of Halogens on the Asymmetric Parameters, Coating Constants and Chemical Disposition of Carbon Atoms in the C17H2ON2S Compound with Quantum Chemistry Calculations}, journal = {International Journal of New Chemistry}, volume = {3}, number = {4}, pages = {112-116}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.35012}, abstract = {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.}, keywords = {Phenergan,Fullerenes,Chemical potential,Nano drug carriers}, url = {https://www.ijnc.ir/article_35012.html}, eprint = {https://www.ijnc.ir/article_35012_4bff0030ca218eb2c0d5a11faaecd289.pdf} }