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Reza Ghiasi

Bio: Reza Ghiasi is an academic researcher from Islamic Azad University. The author has contributed to research in topics: Solvent effects & Natural bond orbital. The author has an hindex of 18, co-authored 185 publications receiving 1087 citations. Previous affiliations of Reza Ghiasi include Shahid Beheshti University & Islamic Azad University, Arak.


Papers
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TL;DR: In this article, the relative aromaticity of the hetero-atom containing benzenes (groups IIIA to VIA) was investigated using the magnetic and energetic criteria of aromaticity.
Abstract: The relative aromaticity of the hetero-atom containing benzenes (groups IIIA to VIA) was investigated using the magnetic and energetic criteria of aromaticity. Topological properties of electron density at the Ring Critical Points (RCP) were also studied and the advantages of using these points for evaluation of the NICS index of aromaticity were shown in comparison with the classical criteria. Although, in each group of Periodic Table RCP characteristics are almost in accordance with classical aromaticity criteria, i.e. magnetic and energetic indices of the aromaticity, in general, the relationship between the topological properties of the RCP and the magnetic and energetic indices fails.

35 citations

Journal ArticleDOI
TL;DR: In this article, the structures and properties of terminal borylene vanadium complexes CpV(CO)3(BNH2) were explored using theoretical methods and the density of states (DOS) was beneficially used to analyze the main features of electronic structure.
Abstract: The structures and properties of a terminal borylene vanadium complexes CpV(CO)3(BNH2) were explored using theoretical methods. The density of states (DOS) was beneficially used to analyze the main features of electronic structure. The influence of solvent on the structural parameters, frontier orbital energies and wavelength absorption maxima (λmax) of this structure was studied. These calculations were performed in different solvents, i.e. cyclohexane, dichloromethane, tetrahydrofuran, chlorobenzene, and chloroform, utilizing the self-consistent reaction field (SCRF) theory. Also, substituent effect in CpV(CO)3(BNR2) complexes on the structure and properties was investigated.

33 citations

Journal ArticleDOI
TL;DR: Using MPW1PW91 quantum chemical calculations, Wang et al. as discussed by the authors reported structures, frontier orbital analysis, natural bond analysis, and aromaticity of the C5H5Ir(PH3)3 iridabenzene and XC5H4Ir( PH3)4para-substituted iridabanzenes.
Abstract: Using MPW1PW91 quantum chemical calculations, we report structures, frontier orbital analysis, natural bond analysis, and aromaticity of the C5H5Ir(PH3)3 iridabenzene and XC5H4Ir(PH3)3para-substituted iridabenzenes. The substituent effects were estimated from the donor–acceptor interaction energies of the natural bond orbitals of substituent and iridabenzene frame. Nucleus-independent chemical shift (NICS) has been evaluated to understand the aromaticity. Time dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (λmax) of electronic transitions and their nature. Changes in hyperpolarizability of molecules are studied. Influence of solvent on the structure, frontier orbital energies, λmax, and hyperpolarizability of C5H5Ir(PH3)3 iridabenzene has been studied.

33 citations

Journal ArticleDOI
TL;DR: In this paper, the structure, 14N NQR parameters, electronic spectra, and hyperplarizability of [Cr(CO)5py] in seven different solvents were theoretically computed with MPW1PW91 method based on Polarizable Continuum Model (PCM).
Abstract: The structure, 14N NQR parameters, electronic spectra, and hyperplarizability of [Cr(CO)5py] in seven different solvents were theoretically computed with MPW1PW91 method based on Polarizable Continuum Model (PCM). The substituent effects in para- substituted Cr(CO)5–pyridine complexes have been evaluated. The results indicate that both polarity of solvents and the substituents have played a significant role on the structures and properties of complexes. The study also shows that the structural and solvent modification change the NLO properties.

32 citations


Cited by
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10 Mar 1970

8,159 citations

08 Jul 2010
TL;DR: Layer-by-layer techniques are used to assemble an electrode that consists of additive-free, densely packed and functionalized multiwalled carbon nanotubes, which had a gravimetric energy approximately 5 times higher than conventional electrochemical capacitors and power delivery approximately 10 timesHigher than conventional lithium-ion batteries.
Abstract: Energy storage devices that can deliver high powers have many applications, including hybrid vehicles and renewable energy. Much research has focused on increasing the power output of lithium batteries by reducing lithium-ion diffusion distances, but outputs remain far below those of electrochemical capacitors and below the levels required for many applications. Here, we report an alternative approach based on the redox reactions of functional groups on the surfaces of carbon nanotubes. Layer-by-layer techniques are used to assemble an electrode that consists of additive-free, densely packed and functionalized multiwalled carbon nanotubes. The electrode, which is several micrometres thick, can store lithium up to a reversible gravimetric capacity of approximately 200 mA h g(-1)(electrode) while also delivering 100 kW kg(electrode)(-1) of power and providing lifetimes in excess of thousands of cycles, both of which are comparable to electrochemical capacitor electrodes. A device using the nanotube electrode as the positive electrode and lithium titanium oxide as a negative electrode had a gravimetric energy approximately 5 times higher than conventional electrochemical capacitors and power delivery approximately 10 times higher than conventional lithium-ion batteries.

953 citations

01 Jan 1909
TL;DR: Application of Principles of Steady-State Kinetics to the Estimation of Brain Acetyicholine Turnover Rate: Effects of Oxotremorine and Physostigmine and the Relationship between Nitro Group Reduction and the Intestinal Microflora.

774 citations