Sambanthan Muthu

Govt Thirumagal Milss College,Gudiyattum,Vellore Dist,Tamilnadu,India · Physics

The published molecule (S)-3-Benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one (3B6PL) was selected for the identification of anticancer properties, and the computational calculations were employed using density function theory (DFT) with the B3LYP/6-311++G (d,p) basis set to validate the proposed molecular structure features by the the...

Zintl clusters have attracted widespread attention because of their intriguing bonding and unusual physical properties. We explore the Si9 and Si9M5 (where M = Li, Na, and K) Zintl clusters using the density functional theory combined with other methods. The exothermic nature of the Si9M5 cluster formation is disclosed, and the interactions of alka...

The powerful sulfonamide antibiotic Sulfamerazine has been the subject of in-depth study to clarify its complex molecular interactions. In order to understand Sulfamerazine’s pharmacological behaviour and interactions with biological components, this comprehensive study uses computational tools such as Density Functional Theory (DFT) calculation...

Herein, click chemistry was chosen to synthesize 2AIPC using Knoevenegel and Michael addition reactions. In this synthesis, Lewis base was attracted by the generation of sp3 hybridized carbanion at active methylene group in the reactants for propagation reaction proceeding towards conducting the Michael addition product. The synthesized 2AIPC was c...

The use of nanostructures in targeted drug delivery is effective in decreasing anticancer drug toxicity. Here, we discuss the theoretically predicted adsorption and interaction behavior of hydroxyurea [HU] with nano metal cages (nmC). HU interact the nmC through the N4 in primary amine with energies of −29.776, −30.684 and −22.105 kcal/mol for Au,...

The organic single crystals of Cyclohexylammonium picrate (CHAP) had been grown using the method of slow evaporation solution growth. A determination was made regarding the solubility of the substance. The crystal's lattice cell parameters and morphology were characterized using single-crystal X-ray diffraction and powder X-ray diffraction techniqu...

As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug, and it was the first drug approved for the treatment of anti-pox virus in the US. However, the effectiveness of this drug against COVID-19 has not yet been explored....

Herein, one-pot synthesis of (E)-5-bromo-3-(phenylimino)indolin-2-one (5BPI molecule), density function theory for validation of the synthesized molecule, and biological activities, have been reported. Anticancer activity of the synthesized (E)-5-bromo-3-(phenylimino)indolin-2-one compound from National Cancer Institute, USA, was evaluated. Howe...

(E)-3-(4-chloro-3-(trifluoromethyl) phenyl) imino) indolin-2-one (4CTFI) has been synthesised and its structural features have been investigated by spectroscopic (FT-IR, FT-Raman, NMR and UV-vis) techniques. 4CTFI was optimized in gas phase, PA (polar aprotic), PP (polar protic) and NP (nonpolar) solvent phases using WB97XD/6-311++G(d,p) method. Vi...

The DFT B3LYP-LAND2DZ technique is used to examine interactions of Methyl nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is determined using ESP maps and Fukui data. The energy variations between HOMO and LUMO are utilised to calculate various energy parameters. The Atoms in Molecules and ELF (Electron L...

The Bioactive compounds have actions in the body that may escalate in good health. They are being used in the studies of prevention of heart disease, cancer and even more. Isoprene plays an important role in atmospheric chemistry; source is largely from woody plants. The molecular geometry shows larger bond length, this may be due to high nuclear c...

Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in the current investigation applying the DFT approach exercising 6–311 ++G(d,p) as a source level. The heading molecule's solvation effects, structural characterization and biological characteristics have been discussed using DFT techniques. The accuracy of the frontie...

Piperidin-1-ium 2-chloro-4-nitrobenzoate (P2CNB), an organic second-order nonlinear optical material, was successfully synthesized, and single crystals were grown adopting a slow cooling solution growth approach. Single-crystal X-ray diffraction revealed that the title material belongs to a non-centrosymmetric space group of Fdd2 in orthorhombic cr...

First-principle calculations were systematically carried out to explore the structural and electronic properties of the non-covalent interaction of procainamide (PA) anti-arrhythmias drug molecules on silver-loaded and gold-loaded silica nanostructures. Computed adsorption energies presented a higher affinity of PA towards the Ag-SiO2 as compared w...

This work presents the nature of N-benzyloxycarbonyl-l-serine through quantum chemical calculations and spectral analysis. The optimized geometry and vibrational frequencies were computed by density functional theory. The geometric parameters were theoretically obtained and those values were compared with experimental data. The calculated vibration...

The antimalarial compound 3-AcetylBenzoic acid (3ABA) was characterized by spectroscopic and UV–Visible spectral techniques. The most stable structure of 3ABA molecule was studied for PES analysis. The geometrical optimization, spectral investigations (Infrared and Raman were performed), electronic transitions and the energy gap between Highest Occ...

The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine, which has biological potential as a cardiotonic (2CQ3A). The molecular structure is theoretically optimised using DFT with the basis set B3LYP/6–311++G(d,p), and parameters were measured .Potential energy distribution was used in Fourier transforms, IR, and Ram...

Isatin compounds' intriguing biological potential has captivated chemists' interest. A synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin derivatives has been evaluated experimentally and computationally by DFT while being used in a solvation research investigation with a variety of solvents, polar protic (PP)...

Geometrical optimization along with spectroscopic survey and electronic scrutiny of 2-Fluoro-4-iodo-5-methylpyridine were carried out by exercising Density-functional theory. The intramolecular hydrogen bonding interaction of the caption compound was investigated by means of the Natural Bond Orbital analysis. The Highest Occupied Molecular Orbital...

Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied both experimentally and quantum chemically. To obtain the optimized structure, vibrational frequencies and other various parameters, the B3LYP method with a 6-311++G(d,p) basis set was used. Atom-in-molecule theory was used to calculate the binding energies, ellip...

The DFT approach has studied experimental spectroscopic molecular docking simulations of m-Phenylenediamine (m-PD) with quantum calculations. A molecular dynamics simulation is used to explore biomolecular stability. VEDA successfully carried out complete tasks for the distribution of potential energy. ¹H-NMR and ¹³C-NMR shifts were assessed by the...

In the present work, DFT has been used to explore the structural, electronic, charge transfer and molecular interactions between valeramide and halogenated phenol in solvent benzene and Dielectric relaxation studies have also been used. The optimized geometrical parameters, wavefunctional characteristics like a reduced density gradient, chemical bo...

The characteristics of Five-amino-4,6-dichloro-2-(propylthio) pyrimidine (5ADCPP) are studied using theoretical vibrational spectroscopic techniques including spectroscopy in the FT-IR, FT-Raman, and UV-Visible ranges. Raman scattering, infrared penetration intensities, vibrational modes, and the optimized geometric figure make use of the theory of...

The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for 3-Methylpyridine were performed by B3LYP/6–311++G (d,p) functional. Computational vibrational frequencies and NMR spectra were compared with the recorded experimental data. The charge distribution, reactive areas, and electrostatic potential were well...

The current work comprises synthesis, characterization and computational evaluation on 3,3,5-triphenylfuran-2(3H)-one with density functional theory (DFT) as the underlying principle. The theoretical optimized structure and corresponding geometrical parameters were obtained. Multiwfn 3. 8 was employed to conduct topological investigations such as R...

2,6 Dichloroindophenol sodium salt was an aromatic compound evaluated by DFT through experimental and computation using various solvents used in solvation analysis investigation. FT-IR studies are used to identify the various functional groups, which are then compared with simulated spectra. The estimated vibrational wavenumbers were scaled using a...

The hetero-cyclic aromatic compounds are largely acclimated for pharmaceutical and agrochemicals. Piperazine is a heterocyclic aromatic compound in affiliation with sulfonyl has pharmacological and therapeutic implementation. The title compound Ethyl sulfonyl piperazine (ESP), Benzene sulfonyl piperaine (BSP) and Furan sulfonyl pipierazine (FSP) ar...

The present study pertains to the theoretical understanding of the adsorption mechanisms and energetics of interaction between the anticancer drug Gemcitabine (GEM) and nano-clusters (Au, Ag). The quantum mechanics calculations were conducted using the B3LYP level along with the LANL2DZ basis set to investigate GEM adsorption on Au and Ag cluster s...

By using density functional theory (DFT), the FT-Raman, FT-IR, and UV–visible spectra of 1-amino-4-(4-hydroxyphenyl) piperazine (1AM4HPP), 1-chloro-4-(4-hydroxyphenyl) piperazine (1CL4HPP), and 1-methyl-4-(4-hydroxyphenyl) piperazine (1ME4HPP) are carried out. The comparative donor and acceptor interactions are studied for all title compounds using...

The quantum chemical properties of hydantoin (imidazolidine-2,4-dione) have been studied by the DFT method (density functional theory) and experimentally by FT-IR, UV–Vis, 1H, and 13 C NMR. The B3LYP technique is used to determine HOMO-LUMO, vibrational frequency, and other parameters as well as to optimize the structure. Along with that vibrationa...

The density functional theory and vibrational spectroscopy investigation were carried out on 6-Fluoro-4-oxo-3,4-dihydro-2H-chromene-2-carboxylic acid (FODHCC). The optimized structure, vibrational frequencies, and other chemical parameters are obtained using the B3LYP method with a 6-311++G(d,p) basis set. FT-IR studies are used to identify the var...

(2E)-2-(3-(benzyloxy)-4-methoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one [BMBD] was synthesized to obtain a single crystal. Single crystal X-ray Diffraction (SXRD) studies revealed the 3 D structure and the crystallographic information. Density Functional Theory (DFT) at the B3LYP level with 6-311++(d,p) basis set has been used for theoretical c...