Morteza Rouhani
Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
[ 1 ] - DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O
In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...
[ 2 ] - A computational chemistry investigation of the intermolecular interaction between ozone and isothiocyanic acid (HNCS)
The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...
[ 3 ] - Ultrasound-Promoted Synthesis of Aryl Amides from Isocyanides and Carboxylic Acids under Ambient Conditions
The synthesis of aryl amides via the reactions of carboxylic acids and isocyanides in methanol was carried out in 78-95% yields under ultrasound irradiation. The method has wide applicability, and the protocol is mild, fast and efficient compared to the existing methods based on silent conditions.
[ 4 ] - Theoretical investigation about the adsorption of the Sarin nerve agent on C20 fullerene and its boron-doped derivative
Sarin is a very toxic organophosphorus chemical warfare agent which has been used in different wars. According to an immediate demand of detection, secure approachs to break down this toxic nerve agent, the study on decomposition of sarin achieve significance. In this work, we have made endeavors of discovering an approach to neutralize this hazardous kind by adsorption of this molecule by C20 ...
[ 5 ] - One-pot synthesis of ferrocene-containing 1,3,4-oxadiazole derivatives from N-isocyaniminotriphenylphosphorane (Ph3PNNC), cyclic ketones and ferrocene carboxylic acid
Reactions of N-isocyaniminotriphenylphosphorane with a cyclic ketone in the presence of ferrocene carboxylic acid proceeded smoothly at room temperature and in neutral conditions to afford ferrocene-containing 1,3,4-oxadiazole derivatives in high yields. The reaction proceeded smoothly and cleanly under mild conditions and no side reactions were observed. The structures of the products were ded...
[ 6 ] - استفاده از کروماتوگرافی لایه نازک با عملکرد بالا (HPTLC) در بررسی بهبود فرآیند عصارهگیری از گیاه استویا ربادیانا با استفاده از امواج فراصوت
مقدمه: در دهههای اخیر با توجه به ابتلای شمار زیادی از افراد به بیماری دیابت، گرایش به استفاده از جایگزینهای طبیعی برای شیرینکنندهها افزایش یافته است. یکی از مهمترین جایگزینهای طبیعی، عصاره گیاه استویا ربادیانا میباشد. در این تحقیق از امواج فراصوت جهت بهینهسازی فرآیند عصارهگیری از گیاه استویا ربادیانا استفاده شد. همچنین روش کروماتوگرافی لایه نازک با عم...
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