Article
Chemistry, Physical
Amnon Stanger
Summary: When close to the molecular plane, the behavior of nucleus independent chemical shift (NICS) deviates from its behavior at larger distances. The maximal NICS values are obtained above the atoms, moving towards the center as the grid is elevated. This behavior is a result of the electron density influencing the current density and the induced magnetic field measured by the NICS.
Article
Chemistry, Physical
Alessandro Landi, Francesco F. Summa, Riccardo Zanasi, Guglielmo Monaco
Summary: The JAP model, which retrieves global current strengths from experimental H-1 chemical shifts, has been tested using DFT computations. In most cases, both global and local tropicities are accurately predicted with overall fair quantitative agreement. An extension of the model is found to improve the prediction in a critical case where the global delocalized current is negligible and the current density map is dominated by local currents.
Article
Chemistry, Physical
Slavko Radenkovic, Sladana Dordevic
Summary: This study explored the relationship between NICS indices and bond current strengths in 43 monocyclic aromatic molecules, revealing linear correlations between certain indices and bond current strengths while also noting lack of correlation between others.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Organic
Felix Plasser, Florian Glocklhofer
Summary: Aromaticity is a key concept in chemistry, with recent exploration focusing on complex phenomena like the interplay of local and global aromaticity in non-planar and three-dimensional systems. A visualization method, VIST, has been developed to provide quantitative information about the local variations and anisotropy of chemical shielding, with potential applications in molecules with competing pi-conjugated systems. This method is seen as a valuable addition to computational tools in chemistry.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Rodger Rausch, Merle I. S. Roehr, David Schmidt, Ivo Krummenacher, Holger Braunschweig, Frank Wuerthner
Summary: The research identified the importance of the aromaticity of the conjugated (hetero-)aromatic bridge in modulating the electronic character of the compounds, enabling a spin crossover from closed shell quinones to open shell biradical. This transition was confirmed through optical, magnetic, and computational studies.
Review
Energy & Fuels
Sukanta Mondal, Pratim Kumar Chattaraj
Summary: This article is a review that focuses on the coexistence of aromaticity and hydrogen storage potential in certain atomic clusters. It also discusses the possible role of partial charges and frail van der Waals interactions in hydrogen trapping. Our research group's contribution to this particular topic is also addressed.
Article
Chemistry, Physical
Peter B. Karadakov
Summary: The spatial variations in diamagnetic and paramagnetic contributions to the isotropic and zz component of off-nucleus shielding were investigated around benzene and cyclobutadiene using complete-active-space self-consistent field wavefunctions. Despite the differences in their aromaticity, the diamagnetic and paramagnetic contributions exhibit similar behavior in both molecules, shielding and deshielding the rings and their surroundings. The different signs of the nucleus-independent chemical shift in benzene and cyclobutadiene are attributed to changes in the balance between the diamagnetic and paramagnetic contributions, indicating the role of electron density in determining bonding patterns.
Article
Chemistry, Physical
Anagha Sasikumar, John M. Griffin, Celine Merlet
Summary: Interfaces between aqueous electrolytes and nanoporous carbons are important in energy storage and capacitive deionization. The use of nuclear magnetic spectroscopy allows for the characterization of ion adsorption in such systems. This study investigates the factors influencing chemical shifts in adsorbed species using complementary methods and finds that ring currents and ion organization are predominant for Li+ ions and hydrogen atoms of water, while the hydration shell should be considered for larger ions like Rb+ and Cs+.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Review
Chemistry, Multidisciplinary
Yoshiaki Shoji, Junki Kashida, Takanori Fukushima
Summary: The structures, reactivity, and properties of organoboron compounds are determined by the electron deficiency and low electronegativity of boron, as well as the design of chemical bonds and substituents around boron. This article describes the development of new organoboron compounds based on the concept of vacant boron p-orbital engineering and peripheral space design, showcasing their exotic reactivity and properties and their potential for constructing large pi-conjugated systems through boron-mediated organic transformations.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Elham Khademloo, Hamid Aboutaleb Kadhodaeian, Seyed Behnamodin Jameie, Mona Farhadi, Hamid Saeidian
Summary: Structural, electronic and spectral data of ciclopirox derivatives were analyzed and interpreted, revealing their potential as antifungal agents and efficient compounds for age-related macular degeneration treatment. The antioxidant activity of the derivatives was found to be higher than that of phenol. Additionally, the interaction between ciclopirox 3 and metal cations Mn+ was investigated, showing a dependency on the charge-to-size ratio of Mn+.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Maria de los Angeles Zermeno-Macias, Marco Martin Gonzalez-Chavez, Francisco Mendez, Arlette Richaud, Rodolfo Gonzalez-Chavez, Luis Enrique Ojeda-Fuentes, Perla del Carmen Nino-Moreno, Roberto Martinez
Summary: The study indicates that aromaticity plays an important role in molecular design, and the use of nucleus-independent chemical shifts (NICS) is an effective criterion for evaluating the antifungal activity of indol-4-ones. A linear regression analysis showed a significant relationship between NICS and antifungal activity, with varying effects on different series of compounds. Furthermore, the validity of the equations was confirmed through the synthesis and testing of benzofuran-4-ones, supporting the utility of NICS in the molecular design of compounds with antifungal activity.
Article
Chemistry, Multidisciplinary
Muntadar A. H. Al-Yassiri
Summary: The study utilized off-nucleus isotropic magnetic shielding and multi-points nucleus independent chemical shift to evaluate the impacts of gas-phase furfuraldehyde isomerization on bonding and aromaticity of FD. The research found that bonds in cyclic and acyclic parts of FD are different, with the C=O bond of the formyl group showing magnetic differences and C-C and C-H bonds resembling those in aromatic rings. A unique magnetic trend was observed for the C-2-C-6 bond during FD isomerization.
Article
Biochemistry & Molecular Biology
Mohamed S. H. Salem, Ahmed Sabri, Md. Imrul Khalid, Hiroaki Sasai, Shinobu Takizawa
Summary: A novel double aza-oxa[7]helicene was synthesized from commercially available precursors in two steps. The structure and optical properties were investigated using X-ray crystallography and DFT calculations.
Article
Chemistry, Physical
Slavko Radenkovic
Summary: There are various methods for evaluating the extent of cyclic electron delocalization in polycyclic conjugated compounds, but less attention has been paid to measuring the influence of electron delocalization between different rings in the same molecule. The pairwise fragment interaction (PFI) method, defined by bond orders between atoms from different rings, has been proposed to address this issue. The PFI method has been shown to provide both qualitative and quantitative relations between the information extracted from the density matrix and different indices related to structural, energetic, electron delocalization, and magnetic aspects of aromaticity in benzo-annelated anthracene and acridine derivatives.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Ying Fang, Siming Zhang, Paul R. Ohodnicki, Guofeng Wang
Summary: This study presents computational predictions based on first principles calculations to elucidate the relation between cation distribution and chemical bonds in spinel NiFe2O4. It discusses the variation of physical properties with respect to the cation distribution and reveals that the energy of spinel NiFe2O4 oxide is linearly proportional to the number of different types of cation-oxygen-cation bonds. The study also predicts the equilibrium degree of inversion and the transformation from an ordered to disordered cation distribution in spinel NiFe2O4.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Reza Ghiasi, Maryam Vasfi Sofiyani, Rashin Emami
Summary: In this study, the structure and electronic properties of cyclopentadienyl (Cp) and indenyl (In) ligands in the (eta(3)-dienyl)Ir(PX3)(3); (X = H, F, Cl, Me) complexes were analyzed using the MPW1PW91 theory. Energy decomposition analysis, charge decomposition analysis, and extended charge decomposition analysis were used to investigate the chemical bonding and electron transfer in the studied complexes. The correlations between the computed parameters and the characteristics of the phosphine ligands were also discussed.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Parisa Parsa, Reza Ghiasi, Azam Marjani
Summary: This study investigated the effects of phosphine ligand on the structure and electronic properties of rhenabenzyne complexes using density functional calculations. The research also explored the aromaticity and bond nature of the complexes. The results show correlations between calculated parameters and the angles and electronic parameters of phosphine ligands.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Mina Ahraminejad, Reza Ghiasi, Bita Mohtat, Roya Ahmadi
Summary: In this study, the DFT method was used to investigate the [2 + 4] Diels-Alder cycloaddition reactions between HSi and benzene, and the effects of substituents on the reactions were analyzed. The interaction between two fragments at transition states was illustrated through the Activation Strain Model and Energy Decomposition Analysis. The progress of the reactions was checked using Wiberg bond indices, and the rate constant of the reaction at 300K was computed.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Mozhdeh Shabani, Reza Ghiasi, Karim Zare, Reza Fazaeli
Summary: This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Energy decomposition analysis and Quantum Theory of Atoms in Molecules were used to study the bonding and charge transfer between the two molecules, providing insights into the interaction mechanism.
MAIN GROUP CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Mozhdeh Shabani, Reza Ghiasi, Karim Zare, Reza Fazaeli
Summary: This study investigated the interactions between various nanoclusters and titanocene dichloride anticancer drug complex, examining their stability and linear correlation. The results showed good stability and linear correlation between molar refractivity (MR) and molar volume (V-m) in the studied systems.
MAIN GROUP CHEMISTRY
(2021)
Article
Chemistry, Physical
Reza Ghiasi, Mina Ahraminejad, Bita Mohtat
Summary: By utilizing density functional theory calculations, we discovered the adsorption of Li and Li+ on graphyne and its BN analogues, and investigated their potential function as an anode in Li-ion batteries.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Reza Ghiasi, Alireza Valizadeh
Summary: This study investigated the interaction between cisplatin and C-20 bowl molecule, and found that C-20 bowl could be a promising nanocarrier for cisplatin anticancer drug.
MAIN GROUP CHEMISTRY
(2022)
Article
Chemistry, Physical
Reza Ghiasi, Zohreh Khanjari, Bita Mohtat
Summary: This research utilized MPW1PW91 functional to investigate the adsorption of thiophosgene gas on Co@B-8(-) cluster. The interaction between the cluster and thiophosgene was examined through energy decomposition analysis and charge transfer analysis. Thermodynamic parameters were calculated to describe the interaction between the nano-cluster and thiophosgene gas.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
S. Shayanmehr, R. Ghiasi, B. Mirza, B. Mohtat
Summary: This study investigated the adsorption of hydrogen molecule on palladium-functionalized C-20 bowl and its stability using the B3LYP-D3 model. The adsorption energy values were calculated and changes in dipole moment, structural parameters, and frontier orbital energy were demonstrated. Charge transfer between fragments was observed through electrophilicity-based charge transfer analysis. The recovery duration of the hydrogen molecule in the systems and the field emission features were also computed.
JOURNAL OF STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
M. G. Sarghein, R. Ghiasi, S. Baniyaghoob
Summary: This study investigated the chemisorption of C2H2 gas on the C-20 bowl using theoretical models and energy decomposition analysis. The variations in energy and structure parameters were considered, as well as the charge transfer between fragments. Thermochemical parameters of the process were also revealed.
JOURNAL OF STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Reza Ghiasi, Mrayam Rahimi
Summary: In this study, the spin crossover in the cis-[Fe(phen)(2)(NCS)(2)] complex was examined using theoretical calculations. Various parameters such as dipole moment, total magnetic susceptibility, and transition temperature were determined and compared. The effects of solvent on the stability and properties of the spin isomers were investigated using a conductor-like polarizable continuum model (C-PCM), and their correlations with specific functions were demonstrated.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Reza Ghiasi, Alireza Valizadeh
Summary: The interaction between a cycloplatinated thiosemicarbazone and B12N12 nano-cage was investigated using LC-wPBE functional. The study found that the solvent had an effect on the interaction energy and dipole moment values. ETS-NOCV and EDA analysis provided insights into the nature and strength of the interaction. CDA analysis demonstrated charge transfer between the drug and B12N12 nanocage.
RESULTS IN CHEMISTRY
(2023)
Article
Chemistry, Applied
Reza Ghiasi, Maryam Rahimi
Summary: In this paper, quantum chemical calculations were used to explore the properties and bonding of an antimalarial drug of chromium arene-quinoline half sandwich complex. The correlation between the complex and chloroquine, as well as their biological activities, was analyzed. The temperature dependence of thermodynamic parameters of the complex was also investigated.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2022)
Article
Physics, Atomic, Molecular & Chemical
R. Ghiasi, A. Valizadeh
Summary: This study investigated the linear and nonlinear optical responses of Ph-B12N12-C6F5-nHn (n = 0-5) and the stability of different isomers of fluorinated molecules. The results showed that the substituent effect significantly influenced the frontier orbital energy and HOMO-LUMO gap values, as well as the hyperpolarizability values of the molecules.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Multidisciplinary
M. S. Rahmati, R. Fazaeli, M. Giahi Saravani, R. Ghiasi
Summary: In this study, copper(II)-curcumin and copper(I)-curcumin complexes were immobilized onto MCM-41 nanostructure for the removal of carbazole from oil cut, with their structures analyzed using various techniques. By utilizing UV light and advanced oxidation techniques, by-products were produced that function similarly to fuel additives, with the catalyst performance compared under different light conditions.
JOURNAL OF NANOSTRUCTURE IN CHEMISTRY
(2022)
