ORIGINAL_ARTICLE
Investigation of Adsorption Enthalpy of Prolin on the Surface of Graphene with and without Si: A DFT Study
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 prolin (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).
https://www.ijnc.ir/article_19882_3f2cdd62f3f0b6846ebbfbaf8050aebf.pdf
2015-09-01
50
54
10.22034/ijnc.2015.19882
Prolin
Graphene
Silicon
adsorption enthalpy
Mohamad
Kiya Karimi Raja
1
Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
Roya
Ahmadi
2
Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
LEAD_AUTHOR
Elham
Rojouband
3
Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
1. R. Soleymani, S. Farsi-Madan, K. Ghesmat Konandeh, Oriental Journal of Chemistry, 28 (2012) 703.
1
2. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S.V.Dobonos, Science, 306 (2004) 666.
2
3. M. Terrones, A. Botello-Mendez, J. Campos-Delgado, F. Lopes-Urias, Nano Today, 5 (2010) 351.
3
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4
5. E. Fereyduni, M. Kamaee, R. Soleymani, R. Ahmadi, Journal of Theoretical and Computational Chemistry 11 (2012) 1331.
5
6. R. Ahmadi, R. Soleymani, T. Yousofzad, Oriental Journal of Chemistry, 28 (2012) 773.
6
ORIGINAL_ARTICLE
Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study
In this study, the drug atenolol on C60 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.
https://www.ijnc.ir/article_19883_2b5b33b8455bfd3c2a2c0d5e539522c6.pdf
2015-09-01
55
60
10.22034/ijnc.2015.19883
Atenolol
Fullerene
NBO
NMR
Nastaran
Maddah Zadeh Darini
1
Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, Iran.
LEAD_AUTHOR
Roya
Ahmadi
2
Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, Iran.
AUTHOR
1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dobonos, Science, 306 (2004) 666.
1
2. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Nature, 438 (2005) 1970.
2
3. M. Terrones, A. Botello-Mendez, J. Campos-Delgado, F. Lopez-Urias, Nano Today, 5 (2010) 351.
3
4. B.C. Brodie, Ann. Chim. Phys, 59 (1860) 466.
4
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6. S. Stankovich, D.A. Dikin, G.H.B. Dommett, Nature, 442 (2006) 286.
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7. Z. Gomez, R.T. Weitz, A.M. Bittner, M. Scolari, A. Mews, Nano Letters, 7 (2007) 3499.
7
8. W.W. Cai, R.D. Piner, F.J. Stedemann, S. Park, R.S. Ruoff, Journal of Physical Chemistry, 321 (2008) 1815.
8
9. W. Gao, L.B. Alemany, L. Ci, P.M. Ajayan, Nature Chemistry, 1 (2009) 403.
9
International Journal of New Chemistry N. Maddah Zadeh Darini et al
10
Submit the manuscript to www.ijnc.ir
11
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17
ORIGINAL_ARTICLE
Nitration Ortho Dihydroxyl Benzene (Catechol) Using Bismuth Nitrate on the Solid Phase Montmorillonite
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.
https://www.ijnc.ir/article_19884_7b84e231164aaccc3cf93211071a8588.pdf
2015-09-01
61
64
10.22034/ijnc.2015.19884
Nitration
Catechol
Bismuth nitrate
Montmorillonite
Masoomeh
Khoshnoodi
masomeh.khoshnudi@gmail.com
1
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH), Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
LEAD_AUTHOR
Dariush
Farkhani
farkhanid@ripi.ir
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH), Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
AUTHOR
Mohsen
Sargordan-Arani
mohsenfardarani@gmail.com
3
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH), Shahre-Rey Branch, Islamic Azad University, Tehran, Iran.
AUTHOR
1. G.A. Olah, R. Malhotra, S.C. Narang, Nitration: method sand mechanisms, Wiley-VCH: New York (1989).
1
2. C.K. Ingold, Structure and Mechanism in Org Chem,Cornell University press, New York (1969).
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9. R. Benedikt, Chem. Ber, 11 (1878) 362.
9
International Journal of New Chemistry M. Khoshnoodi et al
10
Submit the manuscript to www.ijnc.ir
11
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16