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Öğe A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative(ELSEVIER SCIENCE BV, 2018) Vennila, P.; Govindaraju, M.; Venkatesh, G.; Kamal, C.; Mary, Y. Sheena; Panicker, C. Yohannan; Kaya, S.; Armakovic, Stevan; Armakovic, Sanja J.The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-dichlorobenzene (BDB) molecule has been carried out and they have been duly compared with standard values in order to produce the reliability of the results. Results of DFT analysis carried out using B3LYP functional with 6-31 + G/6-311++G (d,p) basis set revealed that BDB has higher electronic density. The molecular geometry,C-13 & H-1 Nuclear Magnetic Resonance (NMR), Natural Bond Orbital (NBO) and Natural Atomic Charge analyses have been obtained by OFT calculations. Nonlinear optical (NLO) properties, quantum chemical descriptors and first order hyperpolarizability have been calculated. In addition, Local reactivity properties reflected through average local ionization energies (ALIE), Fukui functions and bond dissociation energies have also been investigated. Besides investigation of docking properties, molecular dynamics simulations were also taken in account with a view to identify atoms that have relatively important interactions with water molecules. The title compound forms a stable complex with isopentenylpyrophosphate transferase with a binding affinity value as -4.6 kCal./Mol. and shows inhibitory activity against isopentenylpyrophosphate transferase. (C) 2017 Published by Elsevier B.V.Öğe Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene(ELSEVIER SCIENCE BV, 2018) Venkatesh, G.; Kamal, C.; Vennila, P.; Govindaraju, M.; Mary, Y. Sheena; Armakovic, Stevan; Armakovic, Sanja J.; Kaya, S.; Panicker, C. YohannanThe optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p-xylene (TCPX) and Tetra chloro m-xylene (TCMX) were performed by B3LYP/6-311++G (d,p) functional. The experimental vibrational frequencies were compared with scaled vibrational wave numbers. Average local ionization energy (ALIE), Fukui functions and bond dissociation energies (BDE) were used to determine reactivity sites of TCPX and TCMX. BDE for hydrogen abstraction helped us to investigate the possibility for autoxidation mechanism of the investigated molecules. Molecular dynamics (MD) simulations were utilized to find out the exact atom of both TCPX and TCMX molecules have the tendency to bind preferably with water molecules. The molecular electrostatic potential (MEP) and global reactivity descriptor parameters were also established. Molecular docking studies were performed on Auto Dock-Vina software. The thermodynamical properties of title compounds have been calculated using B3LYP/6-311++G (d,p) functional. (C) 2018 Elsevier B.V. All rights reserved.Öğe Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method(ROYAL SOC CHEMISTRY, 2017) Venkatesh, G.; Govindaraju, M.; Kamal, C.; Vennila, P.; Kaya, S.The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded. All the energies, the geometry of the compound and vibrational frequencies of (DCPX) have been calculated using density functional theory (DFT/B3LYP) method coupled with 6-31G* and 6-311+G** functionals. The occurrence of charge transfer was known from the HOMO-LUMO energy gap of DCPX. In order to find out the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation method has been utilized for DCPX. The values of the total dipole moment (mu) and the first order hyperpolarizability (beta) of DCPX have been investigated. The non-linear optical (NLO) behavior of DCPX has been identified from the results of hyperpolarizability values.Öğe Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes(ELSEVIER SCIENCE BV, 2017) Muthukkumar, M.; Kamal, C.; Venkatesh, G.; Kaya, C.; Kaya, S.; Enoch, Israel V. M. V.; Vennila, P.; Rajavel, R.Macrocyclic mononuclear ruthenium (II) complexes have been synthesized by condensation method [Ru (L1, L2, L3) Cl-2] L-1 = (C-36 H-31 N-9), L-2= (C42H36N8), L-3= (C32H32 N-8)]. These ruthenium complexes have been established by elemental analyses and spectroscopic techniques (Fourier transform infrared spectroscopy (FT-IR), H-1-nuclear magnetic resonance (NMR), C-13-NMR and Electrospray ionization mass spectrometry (ESI-MS)). The coordination mode of the ligand has been confirmed and the octahedral geometry around the ruthenium ion has been revealed. Binding affinity and binding mode of ruthenium (II) complexes with Bovine serum Albumin (BSA) have been characterized by Emission spectra analysis. UV-Visible and fluorescence spectroscopic techniques have also been utilized to examine the interaction between ligand and its complexes L1, L2, & L3 with BSA. Chemical parameters and molecular structure of Ru (II) complexes L1H, L2H, & L3H have been determined by DFT coupled with B3LYP/6-311G** functional in both the gaseous and aqueous phases. (C) 2017 Elsevier B.V. All rights reserved.Öğe Sustainable corrosion inhibitor for steel embedded in concrete by Guar Gum: Electrochemical and theoretical analyses(Elsevier, 2022) Venkatesh, G.; Kamal, C.; Vennila, P.; Kaya, S.; Annaamalai, M. G. L.; El Ibrahimi, BrahimGuar gum is recently being extensively used in a broad range of applications because of its distinctive physico-chemical properties. Guar gums have been used to prepare different concrete specimens. After the guar gum concrete has been scrutinized, the binding characteristics of the concrete are determined. Experimental studies using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDS), scanning electron microscopy (SEM), and quantum chemical calculations revealed that guar gum effectively protects structural steel from corrosion. The experimental analyses showed that 1.4% of guar gum exhibited maximum protection exhibited from maximum surface orientation values as 0.7874 and the same is fixed as optimum dose to examine the cooperative effect of counter ions on the corrosion progression. Furthermore, Monte Carlo (MC) simulations were used to investigate the surface interactions between the inhibitors and the metal surface. Finally, the results indicated that the ingredients of Guar Gum such as Mannose, Galactose, and Galactomannan have strong in-teractions with the surface of Fe (110) and thus have processed modelling inhibition strength against metal corrosion.Öğe Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol(Elsevier, 2021) Vennila, P.; Venkatesh, G.; Sixto-Lopez, Yudibeth; Kamal, C.; Kaya, S.; Serdaroglu, G.; Landeros-Rivera, BrunoA novel Mannich base based compound namely 1-(4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP had been evaluated and characterized by following spectroscopic techniques, FT-IR, FT-Raman, UV and NMR. The MNP fundamental vibrational bands and their intensities have been interpreted with the assistance of optimizations and normal coordinate force field simulations based on density functional theory (DFT) with B3LYP function 6-311++G(d,p) basis set. In addition, the observed bands were compared to the calculated spectral data. The CAM-B3LYP/6-311++G(2df,pd) level calculations were used to look for chemical reactivity trends. The validity of the fundamental electronic structural principles Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity has also been discussed. NCIPLOT4 software was also used to create the NCI isosurfaces, which were then visualized with VMD. The nature of inter and intramolecular hydrogen bonds also been explored using natural bond orbital and Quantum Theory of Atoms in Molecules analysis. According to the MD simulation and molecular docking studies, the synthesized molecule appears to be a potential compound targeting the M1R and DRD2 proteins implicated in many diseases such as Alzheimer's disease, Parkinson's disease and schizophrenia. (C) 2021 Elsevier B.V. All rights reserved.
