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Introduction
Professor of Chemical Engineering. Interested in Molecular Modeling, Computational Chemistry, Chemical Engineering Design, CO2 Capture by Organic Solvents, Computational Materials Design, Computational Materials Science, Semiconducting Polymers, Organometallic Complexes for Drug Design, Astrochemistry, Astrobiology, Chemical Physics, Pseudo Jahn-Teller Effect, Artificial Neural Networks.
Visit my research group webpage for more info:
https://kayilab.wordpress.com
Current institution
Additional affiliations
July 2018 - March 2020
March 2013 - June 2018
Education
January 2004 - December 2009
Publications
Publications (52)
In the scope of this work, new carbon dioxide binding organic liquids (CO2BOLs) were developed and kinetic parameters in terms of pseudo first-order rate constants for homogenous reaction between CO2 and CO2BOLs in 1-hexanol were obtained by using stopped-flow method with conductivity detection. As an amidine DBN (1,5-diazabicyclo[4.3.0]non-5-ene)...
We investigated theoretically the interaction between methylamine (CH3NH2) and carbon dioxide (CO2) in the presence of water (H2O) molecules thus simulating the geometries of various methylamine-carbon dioxide complexes (CH3NH2/CO2) relevant to the chemical processing of icy grains in the interstellar medium (ISM). Two approaches were followed. In...
Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM...
For several decades the bending of linear molecules in degenerate states has been assumed to be due to the Renner–Teller effect (RTE), whereas the pseudo Jahn–Teller effect (PJTE) has been completely ignored. But in a recent publication of ab initio calculations performed on a series of triatomics it was shown that the contribution of the PJTE to t...
Structural, optical and electronic properties of the two novel donor-acceptor-donor type conjugated polymers based on 4,7-di(selenophen-2-yl)benzo[c][1,2,5]selenadiazole (SeSeSe) and 4,7-di(tellurophen-2-yl)benzo[c][1,2,5]telluradiazole (TeTeTe) are investigated by means of quantum chemical calculations utilizing conventional and long-range correct...
Context:
Due to the widely known positive contributions of the quinoxaline group in organic semiconductors, we conducted a fully computational study using quantum mechanical methods to investigate the effect of quinoxaline in the electron acceptor unit with the combination of different chalcogen atoms on the band gap of a series of donor-acceptor-...
Nowadays, cancer represents one of the major causes of death in humans worldwide, which renders the quest for new and improved antineoplastic agents to become an urgent issue in the field of biomedicine and human health. The present research focuses on the synthesis of 2,3,2',3'-tetra(pyridin-2-yl)-6,6'-biquinoxaline) and (2,3,2',3'-tetra(thiophen-...
Biomolecule carrier systems based on metal-organic frameworks (MOFs) are highly promising owing to a high degree of structural tunability, high surface area, porosity, and higher chemical/thermal stability. UiO-66, one of the most stable Zr(IV)-based MOF, has a pore aperture of 0.6 nm and a theoretical pore volume of 0.77 cm3/g, ideal for high stor...
This research focuses on synthesis and anticancer activity of trans-[(dichloro)bisdipyridlquinoxalino] and [(dichloro)bisdithienylquinoxalino]copper(II)/platinum(II) compounds as prodrug candidates. The binding interaction of these compounds with calf thymus DNA (CT-DNA) and human serum albumin (HSA) of the complexes were assessed with UV titration...
Iridium oxide nanoparticle (IrO2 NP) decorated-monodisperse, porous CeO2 (IrO2@CeO2) microspheres were synthesized as a heterogeneous catalyst for chemical water oxidation with cerium ammonium nitrate (CAN) or sodium periodate (NaIO4) as the sacrificial agent. Before synthesis of the proposed catalyst, considerable oxygen evolution was observed usi...
A synergistic catalyst in the form of monodisperse-porous CeO2 microspheres supported Pd nanoparticles (Pd NPs) was synthesized. CeO2 microspheres 4 μm in size were obtained by a newly developed “sol-gel templating method”. The catalyst exhibited superior performance in the oxidation of benzyl alcohol (BzOH) with respect to previously synthesized s...
We systematically investigated and compared the electronic band gaps of 16 different donor-acceptor-donor type semiconducting polymer systems that included different chalcogen atoms in their donor and acceptor units. The five-membered heterocyclic rings furan, thiophene, selenophene, and tellurophene were considered as electron donor units, whereas...
A new Pt(II) complex of the general formula ([PtCl2(L)]·H2O), where L is 5,6-di-2-thienyl-2,3-dihydropyrazine is synthesized as a potential antitumor agent and its structure is elucidated using a variety of physical and chemical procedures. DNA attaching ability of the complex is studied spectroscopically. UV and fluorometric titration, viscometric...
The sulfur content is important in engineering calculations, so this study has two major purposes. The first purpose of the study is to predict the sulfur content from its physical properties by using artificial neural network to decrease time and cost spent on experimental analysis of sulfur content, and the second purpose is to find the simplest...
The reaction rates of CO2 with an innovative CO2-capturing organic solvent (CO2COS), consisting of blends of 2-tert-butyl-1,1,3,3-tetramethylguanidine (BTMG) and 1-propanol, were obtained as function of BTMG concentration and temperature. A stopped-flow apparatus with conductivity detection was used. The reaction was modeled by means of a modified...
In this study, polymers containing furan, thiophene, and selenophene units as electron donating groups and benzooxadiazole, benzothiadiazole and benzoselenadiazole units as electron acceptor groups are theoretically designed and their electronic band gaps are calculated with the help of density functional theory. The lowest energy structures of the...
Carbon dioxide emissions from thermal power plants, hydrogen, and cement factories became one of the most important global concerns. Therefore, development of new sorbent materials and capture technologies to efficiently and economically remove CO2 gained importance. In the scope of this work, novel carbon dioxide binding organic solvents (CO2BOLs)...
In the present work, the reaction kinetics of CO2 absorption into new carbon dioxide binding organic liquids (CO2BOLs) was comprehensively studied to evaluate their potential for CO2 removal. A stopped-flow apparatus with conductivity detection was used to determine the CO2 absorption kinetics of novel CO2BOLs composed of DBN (1,5-Diazabicyclo[4.3....
Carbon dioxide emission from thermal power plants, hydrogen, ethylene oxide and cement factories became one of the most important global concerns. Therefore, development of new sorbent materials and CO2 capture technologies gained importance. CO2BOLs are the mixture of strong amidine or guanidine bases and n-alcohols. The primary advantages of thes...
ABSTRACT In this paper, the electrochemical oxidation of three Pt(II) complexes containing pyrrole oxime (HL) having a general formula of [Pt(NH3)Cl(L)] (1), [Pt(L)2] (2), and K[PtCl2(L)] (3) has been investigated by in-situ spectroelectrochemistry in dimethylformamide (DMF). An irreversible metal-based oxidation process occurs during the anodic sc...
Quantum chemical calculations are performed using density functional theory (DFT) to investigate the HOMO-LUMO energy gap of the 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based (FSeF) donor-acceptor type conjugated polymer which ascertains the optoelectronic properties and plays a crucial role, especially in polymeric solar cell applications....
Decomposition of the three isomeric compounds, 3-buten-1-ol (1), 3-methoxy-1-propene (2), and ethoxyethene (3), at two different (300 and 550 K) temperatures has been investigated by means of ab initio molecular orbital theory (MP2/6-311+G**//B3LYP/6-311+G**), hybrid-density functional theory (B3LYP/6-311+G**), the complete basis set, nuclear magne...
The energy gap, Eg, between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels that determines the electronic and optical properties of 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole (FSF) polymer is calculated by performing quantum chemical calculations. First, we theoretically investigated...
Complete basis set CBS-4, hybrid-density functional theory (hybrid-DFT: B3LYP/6-311+G**) based methods and natural bond orbital (NBO) interpretations have been used to examine the contributions of the hyperconjugative, electrostatic, and steric effects on the conformational behaviors of trans-2,3-dihalo-1,4-diselenane [halo = F (1), Cl (2), Br (3)]...
The electronic structure and vibronic coupling in two similar molecular systems, radical C3H3 and anion C3H3-, in ground and excited states, are investigated in detail to show how their equilibrium structures, in deviation from the Born-Oppenheimer approximation, originate from the vibronic mixing of at least two electronic states, producing the Ja...
Natural bond orbital (NBO), nuclear magnetic resonance (NMR) analysis and hybrid-density functional theory based method (B3LYP/Def2-TZVPP) were used to investigate the correlation between the nucleus-independent chemical shifts [NICS, as an aromaticity criterion], σ
Al(1)-X2(b) → σ*Al(3)-X4(b) electron delocalizations and the dissociation energies...
We have theoretically investigated how the low-energy conformers of the neutral and the zwitterionic forms of glycine as well as methylcarbamic acid are stabilized by the presence water. The MP2/6-311++G(d,p) method was utilized to conduct calculations on glycine and methylcarbamic acid in both isolated clusters and in clusters embedded in the cond...
We report the parameterization of AM1 for the elements palladium and silver. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1 parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au. The performance a...
We have theoretically investigated the low energy conformers of neutral glycine (NH(2)CH(2)COOH) and its isomer methylcarbamic acid (CH(3)NHCOOH) in the gas phase. A total of 16 different levels of the theory, including CCSD(T), MP2 and B3LYP methods with various Pople and Dunning type basis sets with and without polarization and diffuse functions...
We report the parameterisation of AM1* for gold. The basis set for gold contains one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, I and Au. The performance and typical errors of AM1* for gold are dis...
We report the parameterization of AM1* for the elements manganese and iron. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, I and Au. The performance and typic...
We report the parameterization of AM1 for the elements Co and Ni. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1 parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1 are di...
Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Cu, Zn, Br, Zr, Mo and...
Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Br and I. The basis sets for both halogens contain a set of d-orbitals as polarization functions. AM1* performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. Thus, A...
Four new mononuclear metal complexes with a mononucleating Schiff base ligand containing two thiadiazoles units have been synthesized. The ligand and metal complexes were characterized by elemental analyses, IR, 1H, and 13C NMR, UV–vis, ESR, electrospray ionization mass spectra, and magnetic susceptibility measurements. Electronic spectra, magnetic...
In this paper, we have investigated the lower critical solution temperature (LCST) of N-isopropylacrylamide–acrylic acid (NIPAAm-AAc) copolymer as a function of chain-transfer agent/initiator mole ratio, acrylic acid content of copolymer, concentration, pH and ionic strength of aqueous copolymer solution. Aqueous solutions with the desired properti...
Thermosensitive copolymers of N ‐isopropylacrylamide (NIPA) and N ‐acryloxysuccinimide (NASI) were obtained by solution polymerization using azobisisobutyronitrile as the initiator in a tetrahydrofuran–toluene mixture at 65 °C. A boronic acid‐carrying ligand, m ‐aminophenylboronic acid (APBA) was covalently attached to the thermosensitive copolymer...
