Number 34 Volume 10

Open Access Article

1 - investigation of NMR and NQR tensors in the medicinal analogues of Methylphenidate
Arezoo Tahan Mahya Khojandi

In this study, the effects of four substituents at two different positions of methylphenidate (MPH) drug structure were investigated on NMR and NQR tensors of carbon, nitrogen and oxygen nuclei. The obtained results were interpreted using Natural Bond Orbital (NBO) calc More

In this study, the effects of four substituents at two different positions of methylphenidate (MPH) drug structure were investigated on NMR and NQR tensors of carbon, nitrogen and oxygen nuclei. The obtained results were interpreted using Natural Bond Orbital (NBO) calculations based on molecular structure. The findings showed that with the increasing participation of the studied substituents in intra-molecular interactions, their impact on NMR and NQR tensors of studied nuclei increased. Therefore, electron-withdrawing substituents at positions R7 and R9 of the MPH structure, with the highest participation in intra-molecular interactions, caused the greatest increase in the resonance interactions of the benzene ring. As a result, they reduced the negative charge, the NQR tensors and chemical shielding around the adjacent nuclei and the benzene ring carbons. Manuscript profile

Open Access Article

2 - Theoretical Study of Some Imidazo[1,2-a]Pyrimidines: Structural Optimization, Mechanism and Spectroscopy
maryam khashi ali beyramabadi abolghasem davoodnia niloofar vafaeenejad

In this research, density functional theory calculations were used to optimize the structure of imidazo[1,2-a]pyrimidine derivatives and for comparing the theoretical and experimental data of NMR and FTIR spectra. All structures were optimized using the B3LYP/6-31+G(d,p More

In this research, density functional theory calculations were used to optimize the structure of imidazo[1,2-a]pyrimidine derivatives and for comparing the theoretical and experimental data of NMR and FTIR spectra. All structures were optimized using the B3LYP/6-31+G(d,p) computational level. Comparison of energy levels showed that the hydrogen bonds can play an important role in the stability of isomers. Also, the activation energy of the three reactions was calculated by evaluation of the transition state energy. The study of the activation energy showed that isomers with ester functional group were participated faster than isomers with carboxylic acid functional group in the reactions of nucleophilic acyl substitution. Also, comparison of theoretical and experimental data of NMR and FTIR spectra showed good agreement with experimental data. Manuscript profile

Open Access Article

3 - Identification and Comparison of the Extractives Chemical Compounds in Leaves of Planted Eldar Pine and Plane Tree by GC-MS Methods
mohammadbagher pashazanosi

. The results of this study showed that the average of extractives in leaves of planted eldar pine and plane tree were 16.2 and 14.4 percent respectively. Then wood flour was washed by acetone. To the extractives residue was added BSTFA reactor and samples kept in Ben M More

. The results of this study showed that the average of extractives in leaves of planted eldar pine and plane tree were 16.2 and 14.4 percent respectively. Then wood flour was washed by acetone. To the extractives residue was added BSTFA reactor and samples kept in Ben Marry Bath in 70oC for an hour, and they were analyzed by GC/MS. For the Identification of compounds were used GC diagram which shows abundance and retention time of each compound, and calculation of quartz index and Adams table. The result showed there are 20 compounds in leaves of plane tree that n-Hexadecanoic acid(24.28%), Heptadecan-8-carbonic acid(18.05%), Octadecanoic acid(14.1%) and E Vitamin (2.81%) were important compounds. There are and 45 compounds in leaves of elder pine tree that 9,12,15-Octadecatrien-1-ol(11.49%), 4-Methylmannose (10.68%), Mome Inositol(9.65%) and Phytol(0.64) were important compounds. there were Decan, Dodecan, Neophytadiene and Octadecanoic acid as 5 common compounds in leaves of planted elder pine and plane tree. Manuscript profile

Open Access Article

4 - Synthesis of aerosol spray pyrolysis based on CZTS nanostructures for photovoltaic applications
mojtaba jamiati

As the detrimental effects of the extraction, treatment and combustion of natural resources for energy production are clearly understood, the need for renewable energy becomes more favorable with economic competition. Solar power generation is a technically viable metho More

As the detrimental effects of the extraction, treatment and combustion of natural resources for energy production are clearly understood, the need for renewable energy becomes more favorable with economic competition. Solar power generation is a technically viable method, although the main drawback is the cost. Traditional silicon-based single-crystal photovoltaics are too expensive to compete with non-renewable energy, while alternative materials such as cadmium telluride and copper-indium-gallium-selenide contain expensive and unstable elements, while cadmium is a carcinogen. Za is known. Copper-zinc-tin sulfide (CZTS) is another alternative, although the technology is not yet advanced enough to enter the market. The present work is a study on the synthesis of CZTS nanostructures using aerosol spray pyrolysis based on CZTS nanostructures for photovoltaic applications in an inexpensive, environmentally friendly and industrially extensible manner. We dissolve a precursor solution with air-soluble copper, zinc, and tin compounds and pass the droplets through the furnace, where the precursors dissolve to form CZTS structures thermally. Using this method, we can produce thin films - by placing a substrate inside the furnace - and nanoparticles. Manuscript profile

Open Access Article

5 - Prediction of Retention Index of Ammoides Atlantica Compounds Using Quantitative Structure-Retention Relationship Study (QSRR)
saeed Nekoei سید عباس طاهری

Essential oils and related compounds are widely used in traditional medicine, food industry, perfumery and pharmaceutical industries. In this study, a quantitative structure-retention relationship study was performed on the inhibition index of 32 compounds of essential More

Essential oils and related compounds are widely used in traditional medicine, food industry, perfumery and pharmaceutical industries. In this study, a quantitative structure-retention relationship study was performed on the inhibition index of 32 compounds of essential oil of Ammoides Atlantica. Genetic algorithm was used to select the descriptors. Multiple linear regression (MLR) was used as a linear method to model the retention index of these compounds. In order to check the validity of these models, in addition to using the test series, other methods such as LOO and LGO and Y-randomization were used. Correlation coefficients for the test series were obtained by MLR model equal to 0.894 and relative error percentage equal to 5.57. Statistical data show that the GA-MLR method has provided acceptable predictions. Manuscript profile

Open Access Article

6 - Isolation and Identification of Essential Oils of Prangos latiloba Korov Plant by Gas Chromatography- Mass Spectrometry
S. Asghar Hosseini

Medicinal plants have a special value in life sciences and medicine in terms of disease prevention and treatment. In recent years, the use of medicinal plants is increasing day by day due to the proof of its beneficial effects, cheapness, not having many side effects an More

Medicinal plants have a special value in life sciences and medicine in terms of disease prevention and treatment. In recent years, the use of medicinal plants is increasing day by day due to the proof of its beneficial effects, cheapness, not having many side effects and also being environmentally friendly. In this study, the essential oils of different parts of the aromatic and wild plant of Prangos latiloba Korov were extracted by water distillation and the compounds formed by gas chromatography combined with mass spectrometry (GC/MS) were investigated. The main constituents of the essential oil of this plant were limonene (13.54%), myrcene (8.58%), elemol (7.79%) and alpha-phellandrene (6.88%), respectively. Manuscript profile

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