Mohammad Reza Jalali Sarvestani

Buali Sina University · Department of Analytical Chemistry

Quantum dots are proven powerful probes for fluorescence imaging and have distinct properties that give them unique capabilities. Currently, they are being developed for a range of additional applications including the detection of disease, fluorescent assays for drug discovery, single protein tracking and intracellular reporting. Here, the various...

One of the current research lines in analytical chemistry is the design and utilization of novel materials with higher selectivity and improved analytical performance in various steps of chemical analysis. In this sense, Metal–Organic Frameworks (MOFs) have attracted attention as a potential alternative to current commercially available materials....

One of the current research lines in analytical chemistry is the design and utilization of novel materials with higher selectivity and improved analytical performance in various steps of chemical analysis. In this sense, Metal–Organic Frameworks (MOFs) have attracted attention as a potential alternative to current commercially available materials....

Hydrogen fluoride (HF) is a highly dangerous and corrosive gas that can cause severe burns and respiratory damage. The density functional theory method (DFT) used to study the interaction between the HF gas and the surface of a carbon nanocone (CNC) doped with gallium atom as a chemical sensor. The results showed that CNC wasn't a good candidate to...

In this research, a composite of silver (Ag) nanoparticle-embedded covalent organic framework (Ag@COF) was synthesized with a simple and rapid reduction-based method. Then, the synthesized composite was characterized with scanning electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, Fourier-transform infrared spectroscopy,...

Heavy metals determination is of great importance. In this respect, a recently synthesized melamine-based covalent organic framework (Schiff base network1 (SNW1)) was used in this research as a novel modifier to alter a glassy carbon electrode for the simultaneous anodic stripping square wave voltammetric measurement of Pb²⁺ and Hg²⁺ ions. At first...

In this research, a highly sensitive electrochemical sensor was developed for the square wave anodic stripping voltammetric determination of Pb2+ at ultra-trace levels. A Glassy carbon electrode was modified with an in-situ electroplated bismuth film and the nanocomposite of a recently synthesized melamine based covalent organic framework (schiff b...

Carmoisine (CMS) as a synthetic azo dye is extensively utilized in the pharmaceutical, cosmetics, textile, and food industries. Previous studies revealed that several serious health problems are caused by longer exposure to CMS. Thus, in most countries, the permissible quantity of CMS in pharmaceutical and food products is controlled strictly by le...

In this research, an ultrasound-assisted surfactant emulsification microextraction technique was established as a facile, practicable and eco-friendly method for preconcentration of carmoisine (CMS) before its spectrophotometric measurement. Zephiramine and CCl 4 were selected as the emulsifier and organic extractant solvent respectively. Box-Behnk...

زمینه و هدف: کادمیم یک آلاینده زیست محیطی بالقوه است که تاثیرات بدی بر محیط زیست و سلامتی موجودات زنده دارد. درنتیجه، طراحی یک روش ساده و ارزان برای اندازه‌گیری آن بسیار مهم است. درنتیجه، در این تحقیق، یک حسگر پتانسیومتری بر پایه داروی نفازودون به‌عنوان تبادل­گر یونی و مایع یونی ۱-بوتیل-۳-متیل ایمیدازولیوم هگزا فلوروفسفات ([BMIM]PF6) به‌عنوان افزود...

در این تحقیق، محاسبات مادون قرمز (IR) و اوربیتال های پیوندی طبیعی (NBO) جهت ارزیابی عملکرد فولرن (C20) به عنوان حسگر جهت شناسایی داروی کوتیاپین مورد استفاده قرار گرفت. مقادیر منفی انرژی جذب سطحی، تغییرات آنتالپی و تغییرات انرژی آزاد گیبس نشان دادند که برهمکنش کوتیاپین و فولرن گرما زا، خودبخودی و از لحاظ تجربی امکان پذیر است. مقادیر مثبت و بزرگ ثابت...

در این مطالعه، برهمکنش تترانیتروکاربازول (TNC) با نانو خوشه بورنیتریدی با استفاده از محاسبات مادون قرمز (IR) و اوربیتال های پیوندی طبیعی (NBO) و اوربیتال های مولکولی مرزی (هومو و لومو) مورد ارزیابی قرار گرفت. مقادیر منفی انرژی جذب سطحی، تغییرات آنتالپی و تغییرات انرژی آزاد گیبس حاکی از آن بود که جذب سطحی TNC بر روی سطح قفس بورنیترید گرما ده، خودبخو...

In this research, the performance of pristine and Al-doped boron nitride nanocage as a sensing material and adsorbent for the detection and removal of picric acid was investigated by infra-red (IR), frontier molecular orbital (FMO), and natural orbital bond (NBO) computations. The calculated negative adsorption energies showed that picric acid inte...

Engineering conductive polymers (CPs) onto separation and extraction devices is a promising topic for future research in modern analytical chemistry. This chapter investigates current trends in the characteristics and uses of CPs in the separation stage of study. CPs can provide a variety of opportunities and possibilities for manufacturing novel s...

In this study, the detection of alprazolam by boron nitride nanocage has been investigated by infrared (IR), natural bond orbital (NBO), and frontier molecular orbital (FMO) computations. The calculated values of adsorption energy, Gibbs free energy changes and thermodynamic equilibrium constants showed alprazolam interaction with B12N12 is spontan...

Beta-blockers (β-blockers) are a special type of medicine that are prescribed for a wide range of health problems including cardiovascular diseases. There is a narrow border between the therapeutic and toxic levels of β-blockers and at high dosages. β-blockers can cause serious side effects. Besides, β-blockers are used as a doping agent at some sp...

This study aims to develop a promising electrochemical sensor based on polymer film overoxidation following the electrochemical polymerization of p-aminophenol on a bare glassy carbon electrode (GCE) surface for the voltammetric determination of sumatriptan succinate (SUM). Cyclic voltammetry (CV), Fourier-transform infrared spectroscopy (FT-IR), s...

In this research, the adsorption of tinidazole on the surface of pristine and Si-doped fullerenes (C20 and SiC19) was investigated by infrared, frontier molecular orbital, and natural bond orbital (NBO) computations. The calculated adsorption energies for tinidazole-C20 and tinidazole-SiC19 complexes were in the ranges of 10.245–74.835 and −55.603...

Using density functional theory (DFT) method, we showed that gamma-butyrolactone (GBL) is adsorbed weakly on the pristine Hexa-peri-hexabenzocoronene (HBC). The HOMO and LUMO levels of Al- and Si-doped HBCs are less stable than those of pristine HBC causing more negative Eadsorption values. The electrical conductance of AlHBC and SiHBC become 2.6 ×...

In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. All of the computations were done using the density functional theory method in the B3LYP/6-31G (d) level of theory...

In this research, the performance of boron nitride nanocone for the detection and removal of ampicillin was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. The calculated values of adsorption energy showed the interaction of ampicillin with BN nanocone is experimentally possible. The calcul...

در این پژوهش، برهمکنش نانولوله کربنی تکدیواره با تتریل با استفاده از روش نظریه تابعی چگالی مورد بررسی قرار گرفت. در این راستا، ابتدا ساختار ترکیبات مورد بررسی، مورد بهینه سازی هندسی قرار گرفتند. سپس، محاسبات ،IRاوربیتالهای پیوندی طبیعی ( )NBOو اوربیتال های مولکولی ( )FMOبر آنها انجام شد. نتایج به دست آمده از جمله پارامترهای ترمودینامیکی محاسبه شده...

In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The calculated negative values of adsorption energy, Gibbs free energy changes, and great amounts of thermodynamic eq...

Reactive Black 5 is a toxic dye that has adverse effects on the environmental ecosystems and the health of human beings. Therefore, its removal is very important. Among the reported methods adsorption gathered huge attention in recent years because of its simplicity and low-cost. In this review paper, the removal of reactive black 5 by adsorption m...

In this research, IR and frontier molecular orbital (FMO) computations were employed for investigating the performance of B12N12 as a novel recognition element for fabrication of quetiapine thermal and electrochemical sensors. All of the computations were done by density functional theory method in the B3LYP/6-31G(d) level of theory and in the aque...

In this research, the performance of the carbon nanocone as an adsorbent and a sensing material for the removal and detection of trinitrotoluene (TNT) was investigated using the density functional theory. The atomic structures of TNT and its complexes with carbon nanocone were optimized geometrically. Infra-red (IR) and frontier molecular orbital c...

Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpo...

In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the tetryl-B12N12 complexes were geometrically optimized. Then, IR and frontier molecular orbital calculations were performed on them. The calculated adsorption energies, Gi...

In this study, the interaction of Tetranitrocarbazole (TNC) with six various carbon-based nanostructures including carbon nanotubes, graphene, carbon nanocones and three fullerenes (C20, C24 and C60) was investigated by Density functional theory (DFT). The calculated adsorption energies, Gibbs free energy changes, enthalpy variations and thermodyna...

This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔG ad), adsorption enthalpy changes (ΔH ad), and thermodynamic equilibrium constants (K th) revealed the adsorption...

In this paper, the detection of alprazolam by fullerene (C20) was studied by infra-red (IR), frontier molecular orbital (FMO) and natural bond orbital (NBO) computations. All of the computations were done by density functional theory method in the B3LYP/6-31G (d) level of theory. The calculated adsorption energies, Gibbs free energy changes and the...

In this study, trinitrotoluene (TNT) adsorption on the surface of the boron nitride nanocone was investigated using the infra-red (IR), natural bond orbital (NBO), and frontier molecular orbital (FMO) computations. The calculated negative adsorption energies, Gibbs free energy changes (ΔGad) and great thermodynamic constants (Kth) showed that the T...

In this research, the influence of doping graphene with silicon on the adsorption of Cd 2+ was investigated using the infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The thermodynamic parameters including Gibbs free energy changes (ΔGad), enthalpy variations (ΔHad) and thermodynamic constant (Kth) reveal...

2-(N-pipyridino methyl)-1-cyano cyclohexanol was synthesized, characterized and used as an ionophore in construction of polyvinyl chloride (PVC) potentiometric sensor for Hg 2+ determination. The best result was obtained with membrane composition of PVC (29%), sodium tetraphenylborate as ionic additive (1%), 2-(N-pipyridino methyl)-1-cyano cyclohex...

In this research, amitriptyline adsorption on the surface of fullerene C20 was studied by density functional theory computations. The calculated adsorption energies showed amitriptyline interaction with C20 is experimentally possible. The negative values of Gibbs free energy changes and great values of thermodynamic constants indicated the adsorpti...

زمینه و هدف: نقره یک فلز سنگین و سمی است که در صنایع مختلف کاربردهای فراوانی دارد و همچنین آثار سوئی بر سلامتی انسان و محیط زیست می‌گذارد. از اینرو، اندازه گیری این کاتیون به کمک روش­های حساس و ارزان آنالیزی، از اهمیت بالایی برخوردار است. روش بررسی: در این تحقیق، یک الکترود یون گزین غشائی نوین با استفاده از یونوفور پرفنازین، برای اندازه‌گیری یون نق...

Esterification of N-hydroxyimides to corresponding active esters (N-hydroxyimide esters) is one of the most important organic transformations not only for their importance as versatile intermediates for amides and esters but also their use as coupling partners in various C-S, C-C and C-N coupling reactions. Therefore, there is continuing interest i...

Cobalt has great biological effects on human beings and also other living organisms, hence its determination is very important. In this regard, a novel coated graphite electrode was designed for determination of Co 2+ ions by exploiting 6-chloro-11-azabenzo[a]phenothiazin-5-one as a neutral ion carrier, for the first time. The foremost function was...

در این مطالعه برهمکنش ماده انفجاری تتریل با فولرن 24کربنه خالص و همچنین فولرن تلقیح شده با سیلیسیم و ژرمانیوم به صورت محاسباتی مورد بررسی قرار گرفت. برای این منظور، ابتدا ساختار فولرن های معمولی و تلقیح شده، تتریل و مشتقات به دست آمده از برهمکنش میان ماده انفجاری و نانو ساختار در دو پیکربندی متفاوت، مورد بهینه سازی هندسی قرار گرفت. سپس محاسبات IRو...

In this research, the adsorption of levodopa on the surface of graphene and carbon Nanocone was evaluated by density functional theory. for this purpose, the structures of levodopa, graphene, carbon Nano cone and their complexes were optimized geometrically. The negative values of adsorption energy, adsorption enthalpy changes, Gibbs free energy ch...

In this study, the impact of doping graphene with silicon and germanium on the adsorption of Ag+ was evaluated by density functional theory. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemente...

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for the detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of the nanostructures were geometrically optimiz...

Manganese plays a key role in the health of human beings, therefore, its determination is very important in medical fields. In this regard, for the first time, a novel coated graphite electrode was constructed for determination of manganese(II) by using zolpidem as an ionophore. The best performance was obtained for the membrane composition of PVC...

In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. After...

Manganese plays a key role in the health of human beings, therefore, its determination is very important in medical fields. In this regard, for the first time, a novel coated graphite electrode was constructed for determination of manganese(II) by using zolpidem as an ionophore. The best performance was obtained for the membrane composition of PVC...

In this study, a potentiometric cobalt selective membrane sensor was prepared based on 1-(6-choloroquinoxaline-2-yl) hydrazine as a new ionophore. At first, the lowest-energy conformer of 1-(6-choloroquinoxaline-2-yl) hydrazine molecule (Ligand) and four local structure minima corresponding to their complexes with various ions were obtained using d...

Manganese plays a key role in the health of human beings, therefore, its determination is very important in medical fields. In this regard, for the first time, a novel coated graphite electrode was constructed for determination of manganese(II) by using zolpidem as an ionophore. The best performance was obtained for the membrane composition of PVC...

In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally...

In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation ent...

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations...

The substitution reaction of pure, silicon doped and germanium doped fullerenes with tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically, then IR and NBO calculations were performed on them in the temperature range of 298.15-398.15 K at 10˚intervals...

In this study the synthesis of the derivative of boron nitride nano-cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all...

3-((6-methyl-5-oxo-3-thioxo-2,5-dihydro-1,2,4-triazin-4(3H)-yl)imino)indolin-2-one was used as a neutral ion carrier in the PVC membrane to construction of a new zinc ion selective electrode. The sensor shows a good Nernstian response for Zn 2+ over a wide concentration range of 1.0×10-5 to 1.0×10-1 mol L-1 with a slope of 27.12 mV per decade. The...