Article
Chemistry, Multidisciplinary
Kostiantyn P. Melnykov, Kostiantyn Nazar, Oleh Smyrnov, Artem Skreminskyi, Serhii Pavlenko, Oleksii Klymenko-Ulianov, Svitlana Shishkina, Dmitriy M. Volochnyuk, Oleksandr O. Grygorenko
Summary: A comprehensive study was conducted on the physicochemical properties of mono- and difluorinated azetidine, pyrrolidine, and piperidine derivatives. The basicity of the compounds was mainly determined by the number of fluorine atoms and their distance to the protonation center, while the conformational preferences significantly influenced the pK(a) and LogP values. High metabolic stability was observed for most compounds, except for the 3,3-difluoroazetidine derivative. The title compounds provide valuable building blocks for rational optimization studies in early drug discovery due to their unique properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Organic
David E. Wheatley, Clement Q. Fontenelle, Ramakrishna Kuppala, Robert Szpera, Edward L. Briggs, Jean-Baptiste Vendeville, Neil J. Wells, Mark E. Light, Bruno Linclau
Summary: Protein-carbohydrate interactions are crucial in biochemical processes, and fluorinated carbohydrate analogues play an important role in studying these interactions and in medical applications. The synthesis of monosaccharides with various fluorinated motifs was studied, showing that introducing electronegative substituents can increase deoxyfluorination yields. The study also revealed unexpected trends in alpha/beta anomeric ratios with increasing fluorine content.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Wei Wei, Zeng-Xia Zhao, Bao-Hui Xia, Wei Li
Summary: By incorporating TTH and DTT moieties, a series of expanded porphyrins were theoretically designed and screened in this study, showing improved optoelectronic performance compared to a reference molecule. The molecule with a TTH moiety demonstrated better stability, and molecule 2 with a TTH moiety and inverted selenophene ring exhibited superior performance with increased HOMO-LUMO gap, planar geometry, and enhanced aromaticity. This work provides theoretical guidelines for the design of novel porphyrin materials.
FRONTIERS IN CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Xin Wang, Peiran Xue, Cefeng Zhou, Yewen Zhang, Ping Li, Runfeng Chen
Summary: In this study, a systematic theoretical investigation was conducted to understand the relationship between stability and structural properties of luminescent donor-acceptor neutral radicals. It was found that a small dihedral angle and short bond length between the donor and acceptor improved thermodynamic stability, large donor groups enhanced kinetic stability, and weak donors improved electrochemical stability. Based on these findings, five highly stable neutral radical molecules were designed, with two of them showing exceptional performance.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Organic
Erlong Li, Mengjia Jin, Ruijun Jiang, Lei Zhang, Yanli Zhang, Meiyan Liu, Xiaoming Wu, Xuguang Liu
Summary: Boron/nitrogen-doped fluoranthenes, a new class of BN-doped cyclopenta-fused polycyclic aromatic hydrocarbons, were synthesized via pyrrolic-type nitrogen directed C-H borylation. Regioselective bromination of BN-fluoranthene (3a) gave mono- and dibrominated BN-fluoranthenes. The halogenated BN-fluoranthene (3b) can undergo various further cross-coupling reactions to deliver a series of BN-fluoranthenes. Moreover, incorporating BN unit into fluoranthene resulted in a wider HOMO-LUMO energy gaps. The aromaticities of the BN-fluoranthene were shown by computational studies.
Article
Chemistry, Physical
Xin-Ran Zhang, Jian-Gang Guo
Summary: Graphene materials show promise as drug carriers in drug delivery systems, with drug molecules being loaded and released based on interactions with benzene ring structures. Adhesion force between a single phenyl and graphene is measured experimentally, revealing a decrease with higher environmental pH. Molecular dynamics simulations suggest that pH affects adhesion force by changing the electrostatic potential distribution on graphene. A model is also developed to study the adsorption and desorption capacities of benzene molecules on graphene surface under different ion quantities.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Multidisciplinary
Mai Nagase, Sachiko Nakano, Yasutomo Segawa
Summary: Penta- and hexa(3,4-thienylene)s were synthesized as potential precursors for thiophene-containing polyarenes, and their structures were determined via X-ray crystallography. The interconversion of thiophene rings was found to be fast in penta(3,4-thienylene) and slow in hexa(3,4-thienylene), indicating different activation energies for enantiomerization. Size-dependent bathochromic shifts were observed in the UV-vis absorption spectra.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Noussiaba Adala, Basma Marzougui, Youssef Ben Smida, Riadh Marzouki, Mounir Ferhi, Damian C. Onwudiwe, Ahmed Hichem Hamzaoui
Summary: This study reports the synthesis and characterization of PrAsO4 polycrystals. The crystal structure was determined using the Rietveld method and validated using the bond valence sum and charge distribution methods. The compound was found to be a direct band gap semiconductor material with good thermal stability and photoluminescent properties. However, it exhibited poor ionic conductivity and dielectric properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Anton S. Pozdeev, Wei-Jia Chen, Hyun Wook Choi, Maksim Kulichenko, Dao-Fu Yuan, Alexander I. Boldyrev, Lai-Sheng Wang
Summary: Copper is capable of mediating the formation of bilayer borophenes. Copper-boron binary clusters are used to investigate the interactions between copper and boron, which are crucial for understanding the growth mechanisms of borophenes on copper substrates. In this study, joint photoelectron spectroscopy and theoretical calculations were conducted on two di-copper-doped boron clusters, Cu2B3 (-) and Cu2B4 (-). Well-resolved photoelectron spectra were obtained, revealing the presence of low-lying isomers in both cases. Theoretical calculations showed that the global minimum structures of Cu2B3 (-) and Cu2B4 (-) have different arrangements of copper and boron atoms.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Organic
Shubham Tiwari, Mangalampalli Ravikanth
Summary: In this study, a series of dicarba dithia hexaphyrin(2.0.1.1.1.0)s with two p-phenylene rings, two thiophene rings, and two pyrrole rings connected via five meso carbons were synthesized. NMR and spectroscopic studies revealed the inverted orientation of the thiophene rings and the non-aromatic nature of the macrocycles, which underwent a red shift and color change in the protonated derivatives. DFT studies confirmed the oval-shaped structure of the hexaphyrins.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Quanmin Xie, Yingkang Yao, Xuwen Liu, Jinshan Sun, Zheng Zhang, Lei Chen
Summary: By using first-principle density functional theory calculations, the new ternary diborides Sc0.5V0.5B2, Sc0.5Nb0.5B2, and Sc0.5Ta0.5B2 alloyed with TM scandium doping were systematically investigated. The hardness of these ternary systems was found to be higher than their binary counterparts, reaching up to about 45 GPa, making them promising candidates for superhard materials. The stable structure of these ternary systems was confirmed to be the hexagonal AlB2-type structure, which can retain stability up to 100 GPa.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Physics, Condensed Matter
H. Nit Ben Ahmed, R. Rami, L. B. Drissi, K. Htoutou, R. Ahl Laamara
Summary: By doping with Mo and Ru impurities, BaZrO3 can be transformed into ferromagnetic half-metallic compounds with high efficiency and great potential for spintronic applications.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Cheng Ma, Lijing Gong, Jinkai Lv, Li Wang, Bo Jiang
Summary: Luminogens with aggregation-induced emission (AIE) properties have attracted attention for various applications. The relationship between the structure and performance of a specific molecule, TPA-BSM, has been explored. Four new derivatives have been designed based on TPA-BSM, and their electronic structure and optical properties have been studied. The introduction of donor units can enhance the properties, while the introduction of acceptor units has the opposite effect.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Organic
Bing Wang, Qi Fang
Summary: Several aromatic-fused octupolar tetraindole (TTI) and triindole (TI) derivatives were synthesized through POCl3-promoted cyclopolymerization of aromatic-fused oxindoles. Single-crystal X-ray diffraction revealed the S4-symmetric architecture of the tetramer syn-TTIbt, which crystallizes in the P42/n space group. The extension of pi-conjugation led to significant red-shifts in the absorption and emission bands of the tetramers and trimers. The anti-isomers exhibited better NLO properties and pi-conjugation compared to their corresponding syn-isomers.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biochemical Research Methods
Hongyu Cao, Ruisi Huang, Ting Huang, Qian Tang, Lihao Wang, Xuefang Zheng
Summary: This study investigates the molecular structures and photophysical and chemical properties of Corrole, oxacorrole, and dioxacorrole compounds using density functional theory and time-dependent density functional theory. The results show that the presence of oxygen atoms can enhance the molecular aromaticity and absorption characteristics, and reduce energy level degeneracy, indicating their potential applications as photoelectric materials.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Multidisciplinary
Zohreh Khanjari, Bita Mohtat, Reza Ghiasi, Hoorieh Djahaniani, Farahnaz Kargar Behbahani
Summary: This study investigated the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule using theoretical calculations and experimental testing. The study also examined the influence of solvent dielectric constants on thermodynamic parameters.
MAIN GROUP CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Reza Ghiasi, Maryam Rahimi
Summary: This study investigated the interaction between Al12N12 nano-cluster and titanocene dichloride anticancer drug complex using B3P86 functional in gas and solution phases. Solvent effects were examined on various parameters including interaction energy, dipole moment, and global reactivity parameters. Analysis was also conducted on the changes in molecular properties with different solvent polarity parameters.
MAIN GROUP CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani
Summary: This study investigated the interaction between B12P12 and Al12P12 nano-clusters with carboplatin complex using computational methods, analyzing interaction energy values, energy decomposition, charge transfer, and quantum theory of atoms in molecules. The results provide insights into the molecular properties and biological activity of these complexes.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
(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)
Article
Physics, Atomic, Molecular & Chemical
Reza Ghiasi, Neda Najjari Milani
Summary: This investigation examined the influence of solvents on the electronic structure and N-14 NMR chemical shift values in the N3S3Cl3 molecule, analyzing the dependency of solvation energy, dipole moment, and bond distances on the polarity of solvents, as well as the properties of S-N and S-Cl chemical bonds. Additionally, the anomeric effect in the molecule was explored using the NBO method.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Physics, Atomic, Molecular & Chemical
Gholamreza Ghane Shalmani, Reza Ghiasi, Azam Marjani
Summary: The study investigated the structure, electronic properties, and aromaticity of the (para-C5H4X)Ir(PH3)(3) iridabenzene complexes, as well as the effects of electron donor and withdraw groups. Energy and charge decomposition analysis were used to explore the chemical bond nature and electron transfer between different fragments in the complexes. The quantum theory of atoms in molecules analysis was applied to illustrate the bond characters, while para-delocalization index was used to explain the aromaticity of six-membered rings.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Applied
Reza Ghiasi, Maryam Vasfi Sofiyani, Rashin Emami
Summary: This study investigated the interaction between titanocene dichloride and carbon nanotube at a theoretical level, showing that external electric fields influence properties such as dipole moment and electronic spatial extent. It also found linear relationships between interaction energy, dipole moment, and ESE with external electric field strength.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2021)
