Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2
3
2015
09
01
Investigation of Adsorption Enthalpy of Prolin on the Surface of Graphene with and without Si: A DFT Study
50
54
EN
Mohamad
Kiya Karimi Raja
Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Roya
Ahmadi
Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Elham
Rojouband
Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
10.22034/ijnc.2015.19882
The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene carbon prolin connection made, the difference is only the position of prolinĀ (named GPC1 , GPC2 , GPC3). But in other Derivations first put silicon instead of carbon position, then is added to the silicon(named GPSi1 , GPSi2 , GPSi3).
Prolin,Graphene,Silicon,adsorption enthalpy
https://www.ijnc.ir/article_19882.html
https://www.ijnc.ir/article_19882_3f2cdd62f3f0b6846ebbfbaf8050aebf.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2
3
2015
09
01
Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study
55
60
EN
Nastaran
Maddah Zadeh Darini
Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, Iran.
Roya
Ahmadi
Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, Iran.
10.22034/ijnc.2015.19883
In this study, the drug atenolol on C<sub>60</sub> fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions of linking. The properties such as energetic levels and stability, HOMO and LUMO levels, chemical hardness, chemical potential and electrophilicity values were studied.
Atenolol,Fullerene,NBO,NMR
https://www.ijnc.ir/article_19883.html
https://www.ijnc.ir/article_19883_2b5b33b8455bfd3c2a2c0d5e539522c6.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2
3
2015
09
01
Nitration Ortho Dihydroxyl Benzene (Catechol) Using Bismuth Nitrate on the Solid Phase Montmorillonite
61
64
EN
Masoomeh
Khoshnoodi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH), Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
masomeh.khoshnudi@gmail.com
Dariush
Farkhani
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH), Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
farkhanid@ripi.ir
Mohsen
Sargordan-Arani
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH), Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
mohsenfardarani@gmail.com
10.22034/ijnc.2015.19884
Nitro catechols via 2 hydroxyl group and a nitro group have a wide range of functions including reagents form stable complexes with more than 40 elements in the fields of analytical chemistry, biochemistry, coordination chemistry, environmental chemistry, atrium exploration, organic chemistry, pharmacy, etc. Moreover, the nitro to amine recovery has a potential function in different fields. In recent years the use of various nitration factors including metal nitrates with environmentally friendly features, and in order to reduce pollution as an alternative to nitric acid/ sulfuric acid has been reported. High-performance trivalent bismuth nitrate nitration has been reported in the literature. In this work, impregnated nitrate bismuth on solid montmorillonite KSS and KSF in catechol ring nitration was used in conditions of largely different polarity solvents. Under the condition of the use of montmorillonite KSF as the solid phase and dichloromethane solvent, conversion of catechol to nitrate derivatives will be quantitative.
Nitration,Catechol,Bismuth nitrate,Montmorillonite
https://www.ijnc.ir/article_19884.html
https://www.ijnc.ir/article_19884_7b84e231164aaccc3cf93211071a8588.pdf