حسین عزیزی توپکانلو Articles List

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1 - Theoretical investigations on the interactions of some drug fragments with guanine and adenine nucleic acid: DFT method, AIM analysis and NBO calculations
Hossein Azizi Toupkanloo Zoha Rahmani

Density functional theory (DFT), the atoms in molecule (AIM) theory, and natural bond orbital (NBO) analysis were employed to investigate the π-π stacking interactions between some popular drug fragments (DF) including indole (I), benzothiophene (Bt) benzofuran (B More

Density functional theory (DFT), the atoms in molecule (AIM) theory, and natural bond orbital (NBO) analysis were employed to investigate the π-π stacking interactions between some popular drug fragments (DF) including indole (I), benzothiophene (Bt) benzofuran (Bf) and guanine (G), adenine (A). Several stable conformers of present molecules and complexes were optimized at the M062X/6-311++G(d,p) level of theory. The result shows that the IG1 and IA6 has the maximum interaction energy in all of the two G-based and A-based conformers; and order of the adsorption strength is IG1 > BtG6 > BfG1 for G-based complexes and IA6 > BtA6 > BfG6, for A-based complexes. Furthermore, our results show that DFT calculated interaction energies for all present conformers, were found to be in a good agreement with the AIM analysis. In contrast, there is no reasonable linear correlation were observed between NBO analysis and stability of the all studied conformers. Manuscript profile
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2 - Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT)
Hossein Azizi Toupkanloo

It is crucially important to understand the structural properties of ionic liquids. In the present work, the structures of cation, anion and cation-anion ion pair [C2mim][NTF2] imidazolium-based ionic liquid systematically using density functional theory (DFT) at B3LYP/ More

It is crucially important to understand the structural properties of ionic liquids. In the present work, the structures of cation, anion and cation-anion ion pair [C2mim][NTF2] imidazolium-based ionic liquid systematically using density functional theory (DFT) at B3LYP/6-311G ** were optimized. The zero point energy and basis set superposition errors corrections were obtained using the results of frequency calculations at the B3LYP level with the mentioned basis sets, without considering any scaling. According to the calculated Mulliken charge distributions on the anion and cations, the interaction between 〖[NTF_2]〗^- and 〖[C_2 mim]〗^+ is expected to be occured in more positive or negative charged regions. Various conformers ion pair [C2mim][NTF2] were optimized. The most stable structure of [C_2 mim][NTF_2 ] ion pair indicates that hydrogen bonding interactions between oxygen and nitrogen atoms on 〖[NTF_2]〗^- anion and the hydrogen atoms on the imidazolium ring play a main role in the formation of ion pair. It was found that there exist four hydrogen bonded in the most conformer of [C_2 mim][NTF_2 ]. Compared with the isolated 〖[C_2 mim]〗^+, the strengths of C-H bonds in the imidazolium ring were weaken more or less due to the formation of the intermolecular hydrogen bonds. Manuscript profile
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3 - Density Functional Efficiency in the Calculations of Molecular Properties of Aceton
syed Faramarz Tayyari منصوره زاهدی تبریزی حسین عزیزی توپکانلو فرناز نقوی

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4 - p
حسین عزیزی توپکانلو منوچهر فتح الهی

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5 - a
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