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Item DFT STUDY ON THE ELECTRONIC AND STRUCTURAL PROPERTIES OF M-SALEN AND M-SALPHEN ELECTROCATALYSTS TOWARDS EFFECTIVE HER(Elsevier B.V, 2024-11) Arumugam, Saravanapriya; Angamuthu, Abiram; Gopalan, PraveenaWe report on the electrochemical properties of Salen (N, N’- bis salicylaldehyde ehtylenediamine) and Salphen (N, N’- bis salicylaldehyde phenylenediamine) ligands using density functional approach. The structural and electronic properties, and the reduction potentials of metalated M-Salen and M-Salphen ligands (where M = Sb & Mo) that involve in hydrogen evolution reaction were explored. Optimized geometries of the chosen metalated complexes were obtained at B3LYP/6-31+G(d, p) & LANL2DZ level of theory. The effects solvation on the electrochemical properties of M-Salen and M-Salphen systems were considered in the presence of solvent acetonitrile using conductor-like polarisable continuum model (CPCM) at the same level of theory. Upon reduction process, the charge distribution around the metal centers Mo and Sb, and C, N and O atoms that lie in the coordination sphere is found to change considerably. As the first unoccupied orbital LUMO is directly connected to the electron affinity, the greater negative values of LUMO observed in Mo substituted Salen and Salphen ligands indicate their ability to exhibit better reduction process. Calculated reduction potential values of M-Salen systems were found to vary from −2.23V to −0.62V and hence the catalytic activity of M-Salen ligands follows the order of Mo-Salen > Sb-Salen > Salen and the same trend has been observed in M-Salphen systems with enhanced reduction potential of −0.54V recorded for Mo-Salphen system.Item PROBING HEAVY METALS IN TROPOSPHERIC PARTICULATE MATTER – AN APPROACH TOWARDS SUSTAINABILITY(Elsevier B.V, 2024-10-15) Inobeme, Abel; Natarajan, Arunadevi; Pradhan, Safalmani; Adetunji, Charles Oluwaseun; Devolli, Ariola; Chauhan, Chetan; Mathew, John Tsado; Inobeme, Jonathan; Pal, Kaushik; Singh, Kshitij RB; Pandey, S ShyamVarious organic and inorganic contaminants are increasingly found in the atmosphere due to several anthropogenic sources of alarming concern. Amongst the various classes of pollutants, heavy metals (HMs) have drawn global attention due to their bioaccumulation and biomagnification potential in cellular and sub-cellular structures of living organisms. In comparison to other media of dispersion of HMs, the mechanism involved in particulate matter (PM) in the atmosphere makes it easier for the transport of HMs over long distances at a global and regional scale due to the non-confinement of air masses. The transport of HMs through atmospheric PM requires close assessment and monitoring. At present, there is limited literature focusing on heavy metals in aerosols and dust. Most of the available studies have emphasized heavy metals in soil and water. The current review comprehensively highlights the various aspects of HMs including the sources, recent trends, and investigation models explored for the assessment and monitoring of HMs in PM and atmospheric aerosols, which will further help in achieving sustainable environmental monitoring aspects more precisely.Item BINARY SOFT SIMPLY* ALPHA OPEN SETS AND CONTINUOUS FUNCTION(Forum-Editrice Universitaria Udinese SRL, 2024) Parvathy, C R; Sofia, AA topological rough approximation space is defined over two different universes using binary soft relations. A new class of binary soft set and its corresponding soft topology is obtained. Continuity functions for the newly defined set are introduced. The characteristics of continuity functions between two binary soft topological spaces and that between binary soft topological space and topological rough approximation space are examined. The proposed definitions and properties are demonstrated with suitable examples.Item A NON-CATALYTIC OXIDATIVE DESULFURIZATION OF THIOPHENE AND BENZOTHIOPHENE BY PEROXYACETIC ACID OXIDANT(Springer Science and Business Media Deutschland GmbH, 2024-12) Yuvarani, S; Abiram, A; Praveena, GOxidative desulfurization (ODS) is one of the most efficient methods in the removal of aromatic sulfur compounds from the combustion fuels. The present study explores the potential energy surface of thiophene (TH) and benzothiophene (BTH) oxidation reaction in the presence of peroxyacetic acid (PAA) as oxidizing agent using density functional theory (DFT). The structural and thermodynamical parameters of all the stationary points are obtained and characterized at B3LYP/6–311 + + G(d,p) and ωB97X-D/6–311 + G(d,p) levels of theory. In order to study the influence of solvents (water and acetonitrile) in the considered ODS process; solvent effects are included via conductor like polarizable continuum model (CPCM). The natural bond orbital (NBO) analysis was carried out to understand the charge transfer mechanism during the oxidation process. Fukui function calculations are performed to determine the reactivity of the kth atom site, for electrophilic ({\text{f}}_{\text{k}}^{-}) and nucleophilic ({\text{f}}_{\text{k}}^{+}) attacks. Rate constant calculations considering the quantum tunneling effects are also made. The results obtained suggest that the oxidation of benzothiophene into benzothiophene sulfoxide to be more favorable than thiophene oxidation. The presence of solvent is found to have a significant effect in reducing the barrier energy of the considered ODS process. Further this study elucidates the selective reactivity of peroxyacetic acid towards the compounds of high nucleophilicity, which makes it to be an effective oxidant in the uncatalyzed ODS in both gas and solvent phases when compared to hydrogen peroxide (H2O2) oxidant in the presence of catalyst that is available in the literature.Item GRAPH THEORETICAL DESCRIPTORS DIFFERENTIATE D-MANNOSE ISOMERS IN THE PRINCIPAL COMPONENT PROPOSED FEATURE SPACE: A COMPUTATIONAL APPROACH(Elsevier Ltd, 2024-07) Dhanalakshmi, M; Sruthi, D; Das, Kajari; Iqbal, Muhammed; Mohanan, V P; Dave, Sushma; Muthulakshmi Andal, NThe intricate nature of carbohydrates, particularly monosaccharides, stems from the existence of several chiral centers within their tertiary structures. Predicting and characterizing the molecular geometries and electrostatic landscapes of these substances is difficult due to their complex electrical properties. Moreover, these structures can display a substantial degree of conformational flexibility due to the presence of many rotatable bonds. Moreover, identifying and distinguishing between D and L enantiomers of monosaccharides presents a significant analytical obstacle since there is a need for empirically measurable properties that can distinguish them. This work uses Principal Component Analysis (PCA) to explore the chemical information included in 3D descriptors in order to comprehend the conformational space of d-Mannose stereoisomers. The isomers may be discriminated by utilizing 3D matrix-based indices, geometrical descriptors, and RDF descriptors. The isomers can be distinguished by descriptors, such as the Harary-like index from the reciprocal squared geometrical matrix (H_RG), Harary-like index from Coulomb matrix (H_Coulomb), Wiener-like index from Coulomb matrix (Wi_Coulomb), Wiener-like index from geometrical matrix (Wi_G), Graph energy from Coulomb matrix (SpAbs_Coulomb), Spectral absolute deviation from Coulomb matrix (SpAD_Coulomb), and Spectral positive sum from Coulomb matrix (SpPos_Coulomb). Among these descriptors, the first two, H_RG and H_Coulomb, perform the best in differentiation among the 3D-Matrix-Based Descriptors (3D-MBD) class. The results obtained from this study provide a significant chemical insight into the structural characteristics of the compounds inside the graph theoretical framework. These findings are likely to serve as the basis for developing new methods for analytical experiments.Item FLEXING THE EMOTIONAL MUSCLE: INVESTIGATING HOW TEAM REFLEXIBILITY SHAPES PERFORMANCE VIA EMOTIONAL INTELLIGENCE(Arts and Science Press Pte. Ltd, 2024) Sinnappan, Lara Priyadharshini; Prabhakaran, Saranya Boopathi; Karunakaran, Ranchana; Chinnasamy, Arunadevi Kalaivani; Gopal, Ravikumar; Rajan, Sathya; Purath, Rajesh AdangamIn team settings, the development of reflexibility and emotional intelligence significantly influences performance outcomes. Identifying these relationships is crucial for optimizing team dynamics and achieving superior results. Present research investigates the relationship between team reflexivity and team performance through the mediating role of Emotional Intelligence. Team reflexibility affects team performance positively and developing emotional intelligence skills improves team performance. SPSS and AMOS software was used to analyze the data and the hypothesis was tested using structural equation modeling (SEM) and data obtained from 317 IT company employees in Coimbatore, India. The outcomes of the study provide both practical and theoretical insights for IT company employees to increase team performance through flexible and emotional intelligence skills. Employees with a high level of Intelligence Quotient (IQ) are insufficient for today's business. To be successful, workers must have a certain level of Emotional Intelligence (EI). Employees with a high EI tend to have better relationships and connections, higher performance due to collaboration, and a more positive and peaceful workplace. This research gives managers and leaders an in-depth understanding of highly reflective teams, which will allow them to be more inventive while also altering their emotional abilities to perform better and retain the organization in the long run.Item A NEW HYBRID ADAPTIVE OPTIMIZATION ALGORITHM BASED WAVELET NEURAL NETWORK FOR SEVERITY LEVEL PREDICTION FOR LUNG CANCER DATASET(Intelligent Network and Systems Society, 2024) Divya, T; Gripsy J, VijiThis study proposes three contributions focused on lung cancer detection and severity level identification. The absence of non-invasive technologies for predicting lung cancer necessitates faster, more efficient, and more accurate classification procedures due to the absence of non-invasive technologies for predicting lung cancer. Creating an automated and intelligent prediction system is crucial for identifying phases and predicting the possibility of a recurrence. The objective is to create an automated detection system for identifying lung cancer using an optimizationfocused deep learning model. We develop an adaptive multi-swarm PSO and combine it with the firefly algorithm to determine the ideal weight values for the Wavelet Neural Network (WNN) model. We use the HAPSO-FFA-WNN method to explore problems with multiple optimal solutions. This study evaluated two lung cancer datasets, and the proposed HAPSO-FFA-WNN model achieved 97.58% accuracy for dataset 1 and 98.54% accuracy for dataset 2. Furthermore, the proposed model achieved better precision, recall, and MCC performance metrics.Item INFORMATION TECHNOLOGY SECTORAL INDEX STOCK PRICE PREDICTION USING ARTIFICIAL INTELLIGENCE(Iranian Medical Informatics Association (IrMIA), 2024-09-10) Krishnaprabha, S; Maheswari J, Meena; Reshma, M; Divya Lakshmi, JThis article aims to illustrate the application of Artificial Intelligence (AI) in predicting stock market movements. By employing technical analysis, stock market predictions are simulated using regression machine learning (ML) algorithms. Using historical price data retrieved from Yahoo Finance, these algorithms predict the stock price trend by the close of each business day. Built upon the LSTM model, the neural network discerns patterns within the data sequences, leveraging these patterns to forecast future price movements accurately.Item PRISTINE B40 FULLERENE AS A POTENTIAL GEMCITABINE DRUG CARRIER FOR ANTI-LUNG CANCER PROPERTIES: A DFT AND QTAIM STUDY(Taylor and Francis Ltd, 2024) Sukumar, Abisha Nancy; Duraisamy, Parimala Devi; Paul S, Prince Makarios; Gopalan, Praveena; Angamuthu, AbiramNovel biomedical applications of various nanomaterials are being extensively researched as drug delivery systems. These nanomaterials deliver various anticancer treatments into the specific tumor cell sites, which reduces their terrible side effects. In this study, we have used DFT/B3LYP/6-311++G(d,p) level of theory to examine the efficacy of the pristine B40 fullerene (Boron) as a drug delivery vehicle for gemcitabine an anti-lung cancer medication at various position. From our investigation the most stable adsorption orientation was observed between double bonded oxygen atom of the drug and six membered ring boron atoms of B40 fullerene both in gas and solvent phases. The frontier molecular orbitals and QTAIM studies further support the interaction of gemcitabine medication with the B40 fullerene. NBO and MEP methods show substantial charge transfer from gemcitabine drug molecules to the fullerene. Overall, the results suggest that the B40 fullerene effectively adsorbs the drug and hence can be used as a tool for drug delivery system.Item ANTIBACTERIAL AND ANTICANCER ACTIVITY (PANC-1) OF GREEN SYNTHESIZED COPPER OXIDE NANOPARTICLES FROM CATHARANTHUS ROSEUS(Taylor and Francis Ltd, 2024) Karthika, S; Kanchana, P; Prabha Devi, B; Shanmuga Sundari, SCopper oxide nanoparticle was biosynthesized using the petals of Catharanthus roseus, and it was found to exhibit anticancer activity in a human pancreatic cell line (PANC-1). The obtained nanoparticles were characterized using XRD, FTIR, FESEM, and TEM techniques. XRD confirms the coexistence of CuO and Cu2O nanoparticles with an average grain size of 15 nm. FTIR spectra possess bands that indicate the formation of copper oxide nanoparticles. FESEM and TEM show spherical shape morphology with an average particle size of 19.6 nm to 32.6 nm. The synthesized copper oxide nanoparticles were tested for antibacterial activity, and the gram-negative bacteria Escherichia coli and Pseudomonas aeruginosa showed a better zone of inhibition than standard streptomycin. The copper oxide nanoparticle was tested for anticancer activity in the PANC-1 line, and the results confirm that cells undergo cell shrinkage in the cytoplasm, which suggested the cytotoxic behavior. The viability of cells was evaluated by an inverted phase contrast microscope followed by the MTT assay method.