Reza Ghiasi

Reza Ghiasi
Islamic Azad University | IAU · Chemistry

PhD

About

215
Publications
11,869
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1,201
Citations
Citations since 2016
129 Research Items
970 Citations
2016201720182019202020212022050100150200250
2016201720182019202020212022050100150200250
2016201720182019202020212022050100150200250
2016201720182019202020212022050100150200250

Publications

Publications (215)
Article
This study investigated hydrogen molecule adsorbing on palladium-functionalized C20 bowl and its H-saturated form (C20H10 bowl) using the B3LYP-D3 model. Moreover, this study examined the stability of different isomers of hydrogen adsorption. The values of adsorption energy were calculated in the investigated systems. This study demonstrated change...
Article
This study investigated the interactions between B12N12, B12P12, Al12N12 and Al12P12 nanoclusters and titanocene dichloride anticancer drug complex using B3P86 functional. The bonding interaction between the nano-clusters and anticancer drug were examined through energy decomposition analysis (EDA). A good quadratic equation between interaction ene...
Article
This study investigated the cisplatin (anticancer drug) interaction with C20 bowl and C20H10(Bowl) molecule including hydrogen-saturated with using mPW1PW91 functional. The stability of the various isomers of drug interaction with C20 bowl was investigated. The interaction energy values were estimated in these systems. Changes in the structural par...
Article
Full-text available
In this work, the interaction between titanocene dichloride, an anticancer drug, and carbon nanotube was studied at the B3LYP-D3/6-311G(d,p) level of theory. The external electric field effects on the total energy, dipole moment, electronic spatial extent (ESE), and the HOMO-LUMO gap of the Cp2TiCl2…nanotube molecule were studied. Also, the interac...
Article
This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also,...
Article
In this study, the copper(II)–curcumin and copper(I)–curcumin complexes were immobilized onto the Mobil Composition of Matter No. 41 (MCM‐41) nanostructure, which have inherent advantages in the field of green chemistry and have been used as the catalyst for the removal of the carbazole (C12H9N) from the oil cut. The structures of the synthesized c...
Article
This study investigated the interaction between Al12N12 nano-cluster and titanocene dichloride anticancer drug complex using B3P86 functional in gas and solution phases. Non-covalent interaction (NCI) analysis of this complex was employed for illustration of the Cl⋯Al weak non-covalent interaction. The self-consistent reaction field theory (SCRF) b...
Article
This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on...
Article
This study was conducted to investigate the interaction between B12P12 and Al12P12 nano-clusters with carboplatin complex using wB97XD functional. Two interaction modes between B12P12 and Al12P12 nano-clusters and carboplatin complex were considered. The interaction energy values of these complexes were calculated. Shubin Liu's energy decomposition...
Article
In the present article, utilizing the mPW1PW91 functional, quantum chemical computations were applied to find the impact of indenyl on the ligand substitution reaction in the (η⁵‐C9H7)Co(CO)2 complex. The solvent impacts were surveyed utilizing the self‐consistent reaction field theory based on the conductor‐like polarizable continuum model. Six ap...
Article
We discovered Li and Li⁺ adsorptions on graphyne and its BN analogues to survey their potential function as an anode in Li-ion batteries (LIBs), utilizing the computations of density functional theory. In B3LYP-D3/6-311G(d,p) level of theory, the stability of feasible isomers of one of the systems were surveyed. For studying the source of energy am...
Article
The structure, electronic properties, and the slippage of cyclopentadienyl and indenyl ligands in the (η⁵-C5H5) (η³-C5H5)W(CO)2 and (η⁵-C9H7)(η³-C9H7)W(CO)2 were illustrated by applying the mPW1PW91 functional. The solvent impacts were surveyed by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (...
Article
In this paper, using the mPW1PW91 functional, quantum chemical calculations were employed to explore the effect of solvent on structure, electronic, reactivity, and ³¹P NMR chemical shift values of a rhenabenzyne complex. The solvent effects were examined using the self-consistent reaction field theory (SCRF) based on the conductor-like polarizable...
Article
In this paper, the DFT method was applied at the B3LYP/6–311+G (d,p) level of theory to investigate the [2 + 4] Diels−Alder cycloaddition reactions of HSi≡Si(para‐C6H4X); X = NH2, OH, Me, H, F, CCH, OCF3 with benzene. It was attempted to show how the substituent affects the barrier height and thermodynamic parameters of these reactions. To illustra...
Article
In the present article, a DFT approach is used at the M06-2X/6-311G((d,p)) level of theory to survey [2+4] Diels—Alder cycloaddition reactions of anthracene with C2X2 (X = H, F, Cl, Me). To illustrate the interaction between two fragments in transition states and products, the energy decomposition analysis is employed. The stability of two feasible...
Article
The structure, electronic properties, and the slippage of cyclopentadienyl (Cp) and indenyl (In) ligands in the (η³‐dienyl)Ir(PX3)3; (X = H, F, Cl, Me) complexes were illustrated using the hybrid density functional MPW1PW91 theory. The characteristics of chemical bond among the [Ir(PX3)3]⁺ and mono‐anionic dienyl ligands (Cp and In) fragments was s...
Article
This study examined the effects of phosphine ligand on the structure and electronic properties of (C5H4)Re(PX3)3Cl rhenabenzyne complexes (X = H, F, Cl, Me) using the hybrid density functional MPW1PW91. Variations in the structure, dipole moment, electronic spatial extent (ESE), and aromaticity of the title complex were studied. In addition, adiaba...
Article
In this study, using the wB97XD method, quantum chemical calculations were used to analyze the effect of solvent on ³¹P and ¹³C NMR parameters of the Ru(PH3)4(η²-benzyne) complex. The solvent effects were examined using the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM). The stability of this complex was...
Article
This research examined the cyclometalation in the (η³-C5H5)Co(η²-C2H2)(PMe3) and (η³-C9H7)Co(η²-C2H2)(PMe3) complexes by using mPW1PW91 functional. Thermodynamic and kinetic parameters of this reaction were computed. The solvent effects were studied by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum mo...
Article
Full-text available
In current research, the interaction between 5-fluorouracil (FU), as an anticancer drug, and graphene was studied in the M062X/6-311G(d,p) level of theory. The external electric field effects on the total energy, dipole moment, the energies corresponding to frontier orbitals and HOMO–LUMO gap of the fluorouracil···graphene molecule. Furthermore, th...
Article
Full-text available
The ground and lowest singlet excited state geometries of selected ( para-C 5 H 4 X)Ir(PH 3 ) 3 iridabenzene complexes ( para-substituent = NH 2 , OMe, Me, H, F, Cl, CCl 3 , CF 3 , NO 2 ) are optimized using the MPW1PW91 procedure employing the LanL2DZ(Ir) and 6-311G(d, p) (C, H, N, O, P, F, Cl, P) basis sets. The excited state is generated using t...
Article
In this study, the 14N NQR parameters of the possible isomers of borazyne were reported in the singlet and triplet states at the M062X/6-311G(d,p) level of theory. Electric field gradient tensors (qxx, qyy, qzz), nuclear quadrupole coupling constants (ηzz, ηyy, ηxx), asymmetry parameter (η), and nuclear quadrupole resonance frequencies (ν+, ν–, ν0)...
Article
In this study, hydrolysis of the anticancer drug titanocene dichloride complex in the absence and presence of external electric field (EEF) was studied using quantum mechanical methods in the gas phase and aqueous solution. BP86 functional and basis sets of 6-311G(d,p) and Def2-TZVPPD for main group element and Ti atoms, respectively, were employed...
Article
In this investigation, the adsorption behavior of E2H2 and E2H4 (E = C, Si) gas molecules on B12N12 nano-cage was studied at M062X/6-311G(d,p) level of theory. The interactions between the E2H2 and E2H4 molecules and B12N12 nano-cage were illustrated with energy decomposition analysis (EDA). Variations in the frontier orbitals energies and structur...
Article
Substituent effect on the structure and electronic properties of H2Si=SiHAr (Ar = p‐C6H4X; X = NH2, OH, Me, H, F, Cl, CHO, COOH, CN, NO2) molecules are studied at the CAM‐B3LYP/6‐311G(d,p) level of theory. Energy decomposition analysis (EDA) is used as a useful tool for illustrating the interaction between H2Si and SiHAr fragments in HArSi=SiH2 mol...
Article
In this study, the MPW1PW91 method is applied to analyze the quantum theory of atoms in molecules, the electron localization function, and the localized-orbital locator in trans-(NHC)PtI 2 ( para-NC 5 H 4 X) (X = H, F, COOH, CN, NO 2 , Me, OH, NH 2 ) complexes. The substituent effect is assessed in the presence of electron-withdrawing groups and el...
Article
This study investigates the effect of different substituents on the interactions between Fe(CO)4 and substituted benzynes (C6X4, X = H, F, Cl, Br, CN, Me) in Fe(CO)4(η2-C6X4) complexes using MPW1PW91-based quantum mechanical calculations. In this respect, the study evaluates the influence of electron withdrawing and donating groups on the Fe-Cbenzy...
Article
In this article, the stability of the conformers of 2-chloro-3-methylcyclohexan-1-one oxime was investigated at the wB97XD/6-311G(d,p) level of theory. Using the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM), the solvent impacts were examined. Solvent influence on the total energy, relative energy, dipo...
Article
This study investigates the effect of different substituents on the interactions between Fe(CO)4 and substituted benzynes (C6X4, X = H, F, Cl, Br, CN, Me) in Fe(CO)4(η2-C6X4) complexes using MPW1PW91-based quantum mechanical calculations. In this respect, the study eva­luates the influence of electron withdrawing and donating groups on the Fe—Cbenz...
Article
In this study, the effects of the external electric field (EEF) on osmabenzyne in the ground (S0) and first excited singlet (S1) states are investigated using the hybrid density functional MPW1PW91. The first singlet excited state is determined by the time-dependent density functional theory. Variations in the structure, dipole moment, electronic s...
Article
In this study, the interaction of titanocene dichloride with C20 and M+@C20 (M+ = Li+, Na+, K+) cages is investigated using quantum mechanical methods. The M06-2X functional and the 6-311G(d,p) basis set are applied in these calculations. The bonding interactions between the C20 and M+@C20 clusters with the titanocene dichloride complex are examine...
Article
In this study, using the MPW1PW91 functional, quantum chemical calculations were used to analyze the solvent effect on the energy, dipole moment, structural parameters, frontier orbital energy, and wavelength of the strongest absorption band (λmax,el) of a (OC)4Cr-biscarbene complex at the singlet ground state (S0) and lowest singlet excited state...
Article
The stability of Si2Me4 molecules in C2h and D2h symmetries were studied at M062X/Def2-TZVPP level of theory. Our calculations were performed for gas and solution phases. A self-consistent reaction field (SCRF) method, utilizing the polarizable continuum model (PCM) was used, and the solvation model utilized the radii and non-electrostatic terms of...
Article
The para-substituent effect on the acidity strength of boronic acid (para-C6H4XB(OH)2; X = NMe2, NH2, OMe, H, F, Cl, CHO, COOH, NO2) is explored at the B3LYP*/6-31+G(d, p) level of theory in an aqueous solution. The conductor-like polarized continuum model (CPCM) is used for the calculation in the aqueous phase. The CPCM calculations are performed...
Article
This research aimed at evaluating the stability of the 2-halo-1,3,2- dioxaphosphinanes conformers at the LC-BLYP/aug-cc-pVTZ level of theory. The estimation of the total energy and the dipole moments of the axial and equatorial conformations were first done for the aforementioned molecules. Intermediate states of the transformations of the axial...
Article
Full-text available
In this study, the substituent effect on the optical and electronic properties of 4-substituted ferrocenylethynylbenzenes was investigated by adopting the hybrid meta exchange-correlation functional of M06‑2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted compounds wer...
Article
In this investigation substituent effect on the pKa values of the Cr(CO)3(para-XC6H4COOH) complexes (X = NH2, OH, H, F, Cl, CN, NO2) was demonstrated at the wB97XD/6-311G(d,p) level of theory through aqueous phase calculation. The conductor-like polarized continuum model (CPCM) was used for calculation in solution phase. The CPCM calculations were...
Article
In this study, CoFe2O4/Sawdust and NiFe2O4/Sawdust magnetic nanocomposites were synthesized using a hydrothermal method, and then characterized using X‐ray powder diffraction, Infrared, scanning electron microscopy, Brunauer–Emmett–Teller/Barrett–Joyner–Halenda, and vibrating‐sample magnetometer techniques. In this study, unmodified sawdust (US), m...
Article
In the present research, the modified Perdew–Wang exchange and correlation (MPW1PW91) quantum chemical method was applied to determine the impact of external electric field on the total energy, dipole moment, the energies of frontier orbitals, HOMO–LUMO gaps, and aromaticity of the Cr(CO)3(η⁶-C6H6) complex. Percentage compositions of frontier orbit...
Article
Full-text available
Theoretical studies of the retro-Diels-Alder reaction of 1,4-cyclohexadiene, 4H-pyran 4H-thiopyran, 1,4-dioxine, and 1,4-dithiine in the gas phase were carried out using DFT methods at the B3LYP/6–311 + G(d,p) levels of theory. The barrier height (ΔE‡) and thermodynamic parameters (ΔG‡ and ΔH‡) were estimated. The progress of the reactions was foll...
Article
In this research, substituent effects on the parameters of ³⁵Cl nuclear quadrupole resonance (NQR) in para‐substituted benzene‐sulphenyl chloride were studied at M062X/6‐311G(d,p) theory level. The ³⁵Cl NQR parameters of the quadrupole coupling constant (QCC) and electric‐field gradient (EFG) tensor, as well as an asymmetric parameter, were shown t...
Article
Using quantum chemical calculations, we report structures, energetic, natural bond analysis, and ¹⁴N NQR parameters in ruthenium azirinyl complex isomers (I, II, III). The MPW1PW91 method indicates the most stability for I-isomer. The effects of various donor and acceptor substituents (H, OH, OMe, Me, CCl3, CN, NO2, NO) on the stability, frontier o...
Article
In this study, the stability of 2-methyl-1,3,2-diheterophosphinane 2-oxide conformers (heteroatom = O, S, Se) is investigated at the B3LYP/6-311+G(d,p) level of theory. The total energy, dipole moment, the energies of frontier orbitals, and HOMO-LUMO gaps of these molecules are calculated. The NBO analysis is applied to illustrate the hyperconjugat...
Article
Full-text available
The instability of planar structures in [C2X4]⁻ (X = H, F, Cl, Br) molecules due to the pseudo Jahn-Teller effect (PJTE) is investigated as an original PJTE study. Optimization and the following frequency calculations in these molecules illustrate that all of these compounds are unstable in high symmetry planar (with D2h symmetry) geometry and thei...
Article
The modified Perdew-Wang exchange and correlation method (MPW1PW91) is used to analyze the impact of the external electric field on the total energy, dipole moment, energies of frontier orbitals, HOMO-LUMO gaps, electron affinity, ionization potential, and aromaticity of the C5H5Ir(PH3)3 complex. We explore the percentage compositions of frontier o...
Article
In this investigation, we was explored solvent influence on the stability and properties of different isomers of Si4H4 molecule in both gas and solution phases. Our calculation was performed at the M062X/Def2-TZVPP level of theory. For solution phase calculations, self-consistent reaction field (SCRF) approach was used by the polarizable continuum...
Article
Quantum chemical investigation through MPW1PW91 DFT method are performed to analyze of the effect of external electric field on the structural, reactivity and electronic properties of (η⁵‑C5H5)Me2Ta(η²-C6H4) complex. Impacts of the external electric field on the different properties of this complex were examined over the electric field range of +0....
Article
The modified Perdew-Wang exchange and correlation method (MPW1PW91) is used to analyze the impact of the external electric field on the total energy, dipole moment, energies of frontier orbitals, HOMO—LUMO gaps, electron affinity, ionization potential, and aromaticity of the C5H5Ir(PH3)3 complex. We explore the percentage compositions of frontier o...
Article
The para-substituent effect on the acidity strength of boronic acid (para-C6H4XB(OH)2; X = NMe2, NH2, OMe, H, F, Cl, CHO, COOH, NO2) is explored at the B3LYP*/6-31+G(d,p) level of theory in an aqueous solution. The conductor-like polarized continuum model (CPCM) is used for the calculation in the aqueous phase. The CPCM calculations are performed w...
Article
In this study, the stability of 2-methyl-1,3,2-diheterophosphinane 2-oxide conformers (heteroatom = O, S, Se) is investigated at the B3LYP/6-311+G(d,p) level of theory. The total energy, dipole moment, the energies of frontier orbitals, and HOMO-LUMO gaps of these molecules are calculated. The NBO analysis is applied to illustrate the hyperconjugat...
Article
The instability of planar structures in [C2X4]– (X = H, F, Cl, Br, I) molecules due to the pseudo Jahn—Teller effect (PJTE) is investigated as an original PJTE study. Optimization and the following frequency calculations in these molecules illustrate that all of these compounds were unstable in high symmetry planar (with D42 symmetry) geometry and...
Article
This research demonstrates the stability of linkage isomers of [1,2-H2-3,3-(CO)2-3-X-closo-3,1,2-ReC2B9H9]; X = η¹-NO, η²-NO, η¹-ON by the use of MPW1PW91 quantum method. The singlet and triplet states were considered for studied complexes. Structural parameters, HOMO-LUMO gap, energies of frontier orbital and vibrations modes of CO and NO ligands...
Article
In the present research, the impact of the arene ligand on the dipole moment, electronic structure, hyperpolarizability, and frontier orbital energy in Cr(CO)3(arene) complexes (arene = benzene, biphenyl, triphenly, tetraphenyl) is studied by MPW1PW91 quantum chemical computations. The chemical bond nature between the arene ligand and the Cr(CO)3 f...
Article
In this study, hydrolysis of the anticancer drug trans-bis-(3-amino-flavone)dichloridoplatinum(II) (trans- Pt(3-af)2Cl2; TCAP) in gas and solution phases is studied. With the polarizable continuum model (PCM) model the complex computational study is performed in an aqueous solvent. Before the complex interaction with the target biomolecules, two ty...
Article
In this investigation, we describe solvent effect on the ethylene insertion into Cu–B bond in a (NHC)Cu(boryl) complex using MPW1PW91 quantum chemical methods. Solvent effects were explored by using the self-consistent reaction field (SCRF) method based on polarizable continuum model (PCM) in cyclopentanol, acetone, methanol, nitromethane, and dime...
Article
This study was conducted to investigate the effect of various substituents on the Cr=C bond in the [(OC)5Cr=C(OEt)-para-C6H4X] complexes using B3LYP*-based quantum mechanical calculations. In this respect, the study evaluates the influence of electron withdrawing and donating groups on the Cr=C bond distances and topological properties and correlat...
Article
The variability of planar rings in Si4X4 (X = F, Cl, Br, I) molecules caused by the pseudo-Jahn–Teller impact (PJTE) was evaluated as an original PJTE work. Optimisation and the following frequency calculations in these molecules illustrated that in high-symmetry planar (with D4h symmetry) geometry, all of these compounds were unstable and their st...
Article
The present investigation explores the stability of linkage isomers of cis-[Pt(PH3)2(NCS)2] and [Pt(PH3)2(SCN)2] by the use of MPW1PW91 quantum method. The polarity of solvent effect on dipole moment, structural parameters, and electronic properties, spectroscopic properties (IR and NMR) was studied. The selected vibrations of IR-active in differen...
Article
In this investigation, the spectroscopic properties (IR and ¹³C NMR) of the carbyne complex OsCl3(≡CCH2CMe3)(PH3)2 are investigated in the gas and solution phases. The polarizable continuum model is used to study the solvent effect on these parameters. The wavenumbers of selected IR-active vibrations and ¹³C NMR chemical shifts of the carbyne atom...
Article
This study investigates the interaction between C²⁰ and the cis-PtCl2(NH3)2 complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C²⁰ and the cis-PtCl2(NH3)2 complex are considered: I-isomer (η2-C²⁰) and II-isomer (η1-C²⁰). It also determines the effects of the solvent polarity on the dipole...
Article
The present study illustrates the stability of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] linkage isomers by the use of MPW1PW91 quantum method in the gas and solution phases. Our results reveal that the [CpFe(CO)2(NCS)] isomer is more stable than the [CpFe(CO)2(SCN)] isomer. Based on the polarizable continuum model, the effect of the solvent polarity o...
Article
In this study, the stability of the 4-halo-4-H-pyran and 4-halo-4-H-thiopyran molecules in planar and puckered conformations was investigated in the B3LYP/6-311++G(d,p) level of theory. The total energy, dipole moment, the energies of frontier orbitals, and HOMO–LUMO gaps of the molecules were calculated. Natural bond orbital (NBO) analysis was use...