eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-12-01
1
4
145
150
10.22034/ijnc.2014.14738
14738
مقاله پژوهشی
Microwave Assisted Synthesis of N-Benzylenaminones Catalyzed by Chloroacetic Acid
Ashraf S. Shahvelayati
1
Jila Vesalian
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Benzylaminoalkenones and benzylaminoalkenoates 3 were synthesized from reaction of benzylamine with corresponding 1,3-diketones and 1,3-ketoesters in the presence of catalytic amount of chloroacetic acid under microwave radiation. This method offers several advantages including high yield of products, recyclable of the catalyst and easy experimental work-up procedure.
https://www.ijnc.ir/article_14738_ea9eee89d48e92f9b03d4d14b1be306c.pdf
Microwave Synthesis
1
3-Diketones
3-Ketoesters
Benzylamine
Chloroacetic acid
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-12-01
1
4
151
159
10.22034/ijnc.2014.14739
14739
مقاله پژوهشی
Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study
Roya Ahmadi
1
Mahnaz Salmaniha
2
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran.
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran.
In this research at the first fluoxetine 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
https://www.ijnc.ir/article_14739_36015a5e2282e800cfa333fc62ccfd92.pdf
Fluoxetine
Fullerenes
Chemical potential
Nano drug carriers
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-12-01
1
4
160
165
10.22034/ijnc.2014.14740
14740
مقاله پژوهشی
The Effect of Si Substitution on Distribution of H2 on Coronene
Farrokh Roya Nikmaram
1
Khadijeh Kalateh
2
Pegah Kanganizadeh
3
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran.
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran.
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran.
In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon substituent on the Coronene (C24) was compared. The maximum value of RDF at 298 K and 0.1 MPa is 4.34 for 18 Si, A structure at 0.73 Å. On the basis of results, the Coronene with 18 Si can be suggested as a choice for hydrogen container.
https://www.ijnc.ir/article_14740_1d90b541f17039f0f35bb6611c3f4aac.pdf
Coronene
Silicon
Radial Distribution Functions
Hydrogen
Monte Carlo
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-12-01
1
4
166
171
10.22034/ijnc.2014.14742
14742
مقاله پژوهشی
The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies
Roya Ahmadi
1
Elaheh Sadat Mirkamali
2
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran.
Young Researchers Club, Yadegare Imam Khomeini (Rah) Shahre-Rey Branch, Islamic Azad University, Tehran, Iran
Using the Computational methods, the interaction effect of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction effects of Glutamine on Graphene was investigated through attachment to two different base positions. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO values and related parameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximum amount of electronic charge transferred. The results of this investigation also show that the attachment of Glutamine Amino acid, as an organic compound, to the chemical structure of Graphene can change these capabilities to a great extent and also increase the role that this mixture already plays in medical, Pharmaceutical, and electronic industries.
https://www.ijnc.ir/article_14742_7b0d70f3e9c0f239af81db73af9812b1.pdf
DFT
Glutamine
HOMO/LUMO
Electrophilicity