Mehdi Shakorian

Birjand University of Technology · Faculty of Science

Novel solvents and their applications are experiencing an increasing interest by the scientific community. Imidazole has been utilized as a major component in many successful ionic liquids. However, very limited studies were reported for using it as a hydrogen bond acceptor in the synthesis of eutectic solvents. In this work, a novel eutectic solve...

In this study, the interaction of four deep eutectic solvents (DESs): [Choline chloride][Urea] ([ChCl][U]), [Choline chloride][Ethylene glycol] ([ChCl][EG]), [Choline chloride][Glycerol] ([ChCl][Gly]) and [Choline chloride][Benzoic acid] ([ChCl][BA]), with pristine carbon nanotube (CNT) and its defects: double-vacancy and Stone–Wales structures (CN...

In this study, we use density functional theory (DFT) calculations to investigate the stability, reactivity and interactions of Palladium Pdn (n = 1–6) nanoparticles with ChCl:U and ChCl:EG based deep eutectic solvents (DESs). We find that the DES … Pdn complexes are stabilized by two types of binding; Pdn-X anchoring bonds (X = N atom of –NH2 grou...

Hexagonal boron nitride is a promising material for a variety of electronic, optical, and material science applications. Both the synthesis of the material through exfoliation, and its various applications almost inevitably require its solvation. Deep eutectic solvents (DES) are extremely useful solvents for these types of applications due to their...

In this work, linear and nonlinear quantitative structure–property relationship (QSPR) models are proposed to predict the density of deep eutectic solvents (DESs). A large experimental database of 2005 density data belonging to chloride and bromide-based DESs with ammonium and phosphonium-based cations and various hydrogen bond donors (HBDs) was co...

Processing of amino acids (AAs) is a very cost-intensive process. Recently, Li et al. used supported liquid membranes (SLMs) based on deep eutectic solvents (DESs) for amino-acid extraction and found that [choline chloride][p-Toluenesulfonic acid] ([ChCl][p-TSA])) DES was efficiently separating Tryptophan (Trp(•)) amino acid. Inspired by the study,...

Hexagonal boron nitride is a promising material for a variety of electronic, optical, and material science applications. Both the synthesis of the material through exfoliation, and its various applications almost inevitably require its solvation. Deep eutectic solvents (DES) are extremely useful solvents for these types of applications due to their...

Hexagonal boron nitride is a promising material for a variety of electronic, optical, and material science applications. Both the synthesis of the material through exfoliation, and its various applications almost inevitably require its solvation. Deep eutectic solvents (DES) are extremely useful solvents for these types of applications due to their...

In this work, new quantitative structure-property relationship (QSPR) and group contribution (GC) models were presented for prediction of the refractive index of chloride and bromide-based deep eutectic solvents (DESs). In order to develop these models, comprehensive literature search was conducted to collect large database of the refractive index...

In this study, the interaction of noble metal nanoparticles (Mn, M = Cu, Ag, and Au; n =1-4) with ChCl:Urea deep eutectic solvent was investigated using density functional theory (DFT) method. We find that ChCl:Urea mostly interact with the Mn nanoparticles through [Cl]⁻ anion ([Cl]⁻…Mn) and nonconventional H-bonds of C-H…Mn and N-H…Mn. NBO, QTAIM,...

In this work, new quantitative structure-property relationship (QSPR) models were developed to predict melting and freezing points of deep eutectic solvents (DESs). Modified particle swarm optimization (MPSO) based on multiple linear regression (MLR) was applied to two data sets of DESs, constituted of chloride, diverse cations and various hydrogen...

In this work, using density functional theory, we investigate the adsorption process of toxic metal ions (Hg²⁺, Cd²⁺, and Pb²⁺) on graphene nanoflakes (GNF) comprised of various sized oxygen-passivated nanopores to gain molecular insights into the ability of such surfaces in effectively removing the metal ions from contaminated environments. Thermo...

The interaction of four deep choline chloride-derived eutectic solvents (DESs) with both graphene nanoflakes (GNF) and its defective double-vacancy and Stone–Wales forms (DV-GNF and SW-GNF), was evaluated using density functional theory (DFT). The presence of defects increases the adsorption energy of DESs, following the order DES∩DV-GNF > DES∩SW-G...

Nitrogen doping manipulates the local electronic structure and enhances the binding of the surface with ions present in the electrolyte. This feature improves the device performance in various applications such as fuel cells, biosensors, electronic devices and high-capacity energy storage devices. In this study, we employ Density Functional Theory...

The sensitivity of graphene quantum dots towards toxic heavy metals (THMs; Cd, Hg, Pb) can be improved through doping with nitrogen at the vacant site defects. Using density functional theory, we investigate the adsorption of THMs on the graphene quantum dots (GQDs) and nitrogen-coordinated defective GQDs (GQD@1N, GQD@2N, GQD@3N and GQD@4N) surface...

The adsorption of toxic heavy metals (THMs), including cadmium (Cd), mercury (Hg), and lead (Pb), on the graphene (G) and six sulfur- and nitrogen/sulfur-co-doped graphene surfaces (G@1N@1S, G@1N@2S, G@2N@1S, G@1S, G@2S, G@3S) has been studied using electronic structure methods. The doping of graphene surface with the nitrogen and sulfur atoms incr...

Effect of doping on surface reactivity and molecular adsorption mechanism is a key feature for many applications, including molecular sensing, molecular recognition, and catalysis. The interaction of nucleobases (NBs) with the silicon (Si)-doped hexagonal boron nitride nanoflake (Si(B)-hBNNF and Si(N)-hBNNF) surfaces has been studied using electron...

Calcium ion batteries show promise as a high-density, next generation replacement for current lithium ion batteries. The precise chemical structure of the carbonate electrolyte solvent has a large impact on calcium battery efficacy. In this computational study, we have investigated the solvation behavior of calcium tetrafluoroborate in both neat ca...

Glutaraldehyde cross-linked chitosan with an Fe3O4 core was prepared and immobilized on the graphene oxide and nitrogen-doped graphene oxide surfaces to achieve magnetic nanocomposites as excellent adsorbents for removal of chromate. The prepared magnetic nanocomposite adsorbents were characterized. Then, the applicability of these nanocomposites f...

In the present study, we investigate the adsorption characteristics of six different ionic liquids (ILs) on a fully-fluorinated graphene (fluorographene, FG) surface using electronic structure studies and associated analysis methods. A systematic comparison of differences in IL binding energies (ΔEb) with fluorographene, graphene and hexagonal boro...

We compare and contrast the physisorption behavior of imidazolium and butyltrimethylammonium based ionic liquids (ILs) on mono-vacant nitrogen and boron defective hexagonal boron nitride nanoflakes (h-BNNF) using M06-2X/cc-pVDZ level of theory. The presence of defects on the nanoflakes results in an increase in IL binding energy by ~ 1–27 kcal/mol...

A heterogeneous and recyclable catalyst with a high loading of silver nanoparticles was synthesized via the silver nanoparticles being supported onto the surface of magnetic nanoparticles coated with poly(4-vinylpyridine). The synthesized catalyst was used in the dehydrogenation of alcohols to corresponding carbonyl compounds. A broad diversity of...

The Back Cover picture visualizes that defective hexagonal boron nitride surfaces possess markedly different optoelectronic properties from their pristine counterparts. TD-DFT calculations suggest that monovacant boron nitide-sheet–nucleobase composites are suitable for light emitting devises and sensing nucleobases in the visible region. More info...

Fe3O4@SiO2-Ag catalyst was found to be highly active and selective in the N-alkylation of amines with a variety of aromatic and linear alcohols. The heterogeneous nature of the Fe3O4@SiO2-Ag catalyst allows easy recovery and regeneration by applying an external magnet for six subsequent reaction cycles. The prepared catalyst was characterized using...

Defect engineering and non-covalent interaction strategies allow for dramatically tuning the optoelectronic properties of graphene. Using ab initio density functional theory (M06-2X/cc-pVDZ), we find that the nature of defects on the graphene nanoflakes (GNFs) and the size of defective GNF (DGNF) surfaces affect the binding energy (ΔEb) of ionic li...

We have theoretically investigated the adsorption of six electron donor/acceptor (D/A) organic molecules TNF, TTF, TCNE, TCNQ, F4-TCNQ, DMPD on various sizes of graphene nano-flakes (GNFs) containing two common defects, double-vacancy (5-8-5) and Stone-Wales (55-77) using ab-initio density functional theory (M06-2X(-D3)/cc-pVDZ). We found out that...

ABF-MD simulations and DFT calculations are performed to understand the interaction of Li+ with carbonates. The most favorable Li-carbonate cluster configurations obtained from MD simulations were subjected to detailed structural and thermochemistry calculations based on the M06-2X/6-311++G(d,p)level of theory. We report the rank order of these ele...

A new catalyst based on metallophthalocyanine nanoparticles has been synthesized and characterized by scanning electron microscopy (SEM). The aqueous oxidation of alcohols to the corresponding carbonyl compounds (aldehydes and ketones) has been studied using tetra-n-butyl-ammonium-peroxo-monosulfate (n-Bu4NHSO5) as an oxidant and a catalytic system...

The configurational solvation energetics of magnesium ion–carbonate systems are predicted by DFT and molecular dynamics simulations. They provide excellent descriptors for the selection of the appropriate electrolytes for a broad range of applications at the energy frontier. More details can be found in the Full Paper by M. Shakourian-Fard, G. Kama...

Classical molecular dynamics (MD) simulations and M06-2X hybrid density functional theory calculations have been performed to investigate the interaction of various nonaqueous organic electrolytes with Na + ion in rechargeable Na-ion batteries. We evaluate trends in solvation behavior of seven common electrolytes namely pure carbonate solvents (eth...

In this study, two types of ionic liquids (ILs) based on 1-butyl-3-methylimidazolium [Bmim]+ and butyltrimethylammonium [Btma]+ cations, paired to tetrafluoroborate [BF4]-, hexafluorophosphate [PF6]-, dicyanamide [DCA]-, and bis-(trifluoromethylsilfonyl)imide [Tf2N]- anions were chosen as adsorbates to investigate the influence of cation and anion...

Abstract A molybdate-based heterogeneous magnetic catalyst was synthesized and used in direct oxidation of various primary and secondary organic halides to corresponding aldehydes and ketones using 30% H2O2 as oxidant in ethanol. Various organic halides were oxidized to their corresponding aldehydes and ketones in good to excellent yields. The cata...

Abstract Silver (0) nanoparticles supported on silica-coated ferrite were synthesized to be used as an efficient and recyclable heterogeneous catalyst for oxidant-free dehydrogenation of alcohols to corresponding carbonyl compounds. The catalyst can be easily recovered and reused for 8 reaction cycles without considerable loss of activity. The faci...

A highly efficient magnetic Brønsted acid catalyst was synthesized based on immobilization of 2-methylimidazole functionalized by chlorosulfonic acid on the surface of silica-coated magnetic nanoparticles (Fe3O4@SiO2-2mimSO3H). The catalyst has an excellent activity and recyclable for at least 6 reaction runs and is proven to be highly effective in...

The adsorption of ionic liquids (ILs) on the hexagonal boron-nitride (h-BN) surface was studied at the M06-2X/ cc-pVDZ level of theory. Three types of ionic liquids based on 1-butyl-3-methylimidazolium [Bmim] + , 1-butylpyridinium [Bpy] + , and butyltrimethylammonium [Btma] + cations, paired with tetrafluoroborate [BF 4 ] − , hexafluorophosphate [P...

Density functional theory method and B3LYP/6‐311++G(d,p) level of theory were used to determine the acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution (H2O, DMSO, and CH3CN) phase. Polarized continuum model was applied to calculate pK a values of alkyl sulfonic acids and polyolalkyl sulfonic acids. A comparison b...

Electrolytes are an important component of electrochemical energy storage systems and their optimization is critical for emerging beyond lithium ion technologies. Here, an integrated computational-experimental approach is used to rank-order and aid the selection of suitable electrolytes for a Na-ion battery. We present an in silico strategy based o...

In this study, ionic liquids formed between 1-ethyl-3-methylimidazolium cation ([emim](+)) and alkyltrifluoroborate ([RBF3](-), R = n-CmH2m+1 (m = 1-5)) anions have been investigated theoretically. The interactions between the cation and anions have also been calculated at the MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level of theory. The calculated i...

Density functional theory (DFT) method and B3LYP/6-311++G(d,p) basis set were used to determine coordination geometries, binding strength, and metal ion affinity (MIA) for interaction of 2′-deoxythymidine (dT) with alkali metal cations including Li+, Na+, and K+. Calculations demonstrated that the interaction of dT with these cations is tri-coordin...

The optimized minimum-energy geometries of different macrocyclic amines and their protonated structures were determined by using ab initio and density functional theory (DFT) calculations. All the gas phase optimizations and energy calculations were performed at the DFT/B3LYP/6-311++G(d,p) level of theory. The HF/6-31 + G(d,p) level was used for al...

The synthesis of modified versions of deoxyribonucleic acid is an area that is receiving much attention. The replace-ment of the nitrogen atom on the nucleobases with boron atom has provided insight into deoxyribonucleic acid and ribonucleic acid stability, recognition, and replication at the atomic level. In the present research, we investigated a...

In the present density functional theory study, we have compared intrinsic properties of non-natural nucleobases (acA, acG, acC, and acT nucleobases) such as proton affinities, gas phase acidities, tautomerization, and hydrogen-bonding properties with those in normal Watson–Crick nucleobases (A, G, C, T nucleobases). The hydrogen-bonding interactio...

Influence of the addition of water molecules (n = 1–6) on the interaction energy between Li ? , Na ? , K ? cations and indole molecule as tryptophan amino acid resi-due is considered at MP2(FULL)/6-311??G(d,p)//B3LYP/ 6-311??G(d,p) levels of theory. The calculations suggest that the size of cation and the number of water molecules are two important...

The B3LYP/6-311++G (d,p) density functional approach was used to study the gas-phase metal affinities of Guanosine (ribonucleoside) for the Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+ cations. In this study we determine coordination geometries, binding strength, absolute metal ion affinities, and free energies for the most stable products. We have also...

The interactions between five amino acid based anions ([AA](-) (AA = Gly, Phe, His, Try, and Tyr)) and N7,N9-dimethylguaninium cation ([dMG](+)) have been investigated by the hybrid density functional theory method B3LYP together with the basis set 6-311++G(d,p). The calculated interaction energy was found to decrease in magnitude with increasing s...

1-Butyl-3-methylimidazolium tungstate ([BMIm] 2 WO 4) ionic liquid supported onto silica sulphamic acid demon-strated desirable performance for oxidation of cyclohexene to adipic acid. Simple experimental procedure, easy product isolation, catalyst recovery and reusability are some attractive features of this protocol.

Hydrogen bonding interactions between thymine nucleobase and 2′-deoxythymidine nucleoside (dT) with some biological anions such as F− (fluoride), Cl− (chloride), OH− (hydroxide), and NO3− (nitrate) have been explored theoretically. In this study, complexes have been studied by density functional theory (B3LYP method and 6-311++G (d,p) basis set). T...

Binding of Mg 2+ , Ca 2+ , Zn 2+ , and Cu + metal ions with 2′‐deoxythymidine (dT) nucleoside was studied using a density functional theory method and a 6‐311++G(d,p) basis set. This work demonstrated that the interaction of dT with these cations is tri‐coordinated η (O2, O4′, O5′). Among the four types of cations, Zn 2+ cation exhibited the most t...

Binding of Mg 2+ , Ca 2+ , Zn 2+ , and Cu + metal ions with 2′‐deoxythymidine (dT) nucleoside was studied using a density functional theory method and a 6‐311++G(d,p) basis set. This work demonstrated that the interaction of dT with these cations is tri‐coordinated η (O2, O4′, O5′). Among the four types of cations, Zn 2+ cation exhibited the most t...

The B3LYP/6-311??G (d,p) density func-tional approach was used to study the gas-phase metal affinities of Guanosine (ribonucleoside) for the Li ? , Na ? , K ? , Mg 2? , Ca 2? , Zn 2? , and Cu ? cations. In this study we determine coordination geometries, binding strength, absolute metal ion affinities, and free energies for the most stable products...

Interaction of the DNA thymine base with Cu + and Zn 2+ was studied to explore: a) The metal binding energy (MIA) of thymine with Cu + and Zn 2+ and b) The possible correlation between charge transfer and MIAs. The gas-phase Cu + and Zn 2+ aanities of thymine, as well as the Mulliken charges, on the complexed metal cations were both determined at t...