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14 articles for “LUMO”
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Molecular structure, Vibrational spectroscopic, HOMO, LUMO, NBO, and NLO studies of 4-Cyano-2-methoxybenzenesulfonyl chloride
Abstract: The vibrational spectroscopic studies of 4-Cyano-2-methoxybenzenesulfonyl Chloride (4C2MBSC) were carried out. 4C2MBSC and its derivatives present in many biologically active compounds. The spectroscopic properties and chemical significance in particular, sulfonyl chloride and its derivatives have been studied extensively by spectroscopic (FTIR spectra) and theoretical methods. The infrared spectrum of this compound was recorded in condensed states. The molecular geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), first …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 9, Issue 2, 2018 · pp. 8–18 Read article
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Structural, Electronic and Thermodynamical properties of 6-ethoxybenzo[d][1,3]oxathiol-2-one: A Theoretical Approach
Abstract: This paper has presented a complete theoretical study of 6-ethoxybenzo[d][1,3]oxathiol-2-one with the help of combination of DFT/B3LYP method and 6-311++G(d, p) basis set. Electronic properties have been calculated with the help of HOMO-LUMO plot. The reactivity of molecule using various descriptors such as, local softness, electrophilicity, electronegativity, hardness, HOMO-LUMO gaps are calculated and discussed. Keywords: DFT, HOMO, LUMO, MESP, electronic propertyCite this ArticleAnil Kumar. Structural, Electronic and Thermodynamical Properties of …
Published in Research & Reviews : Journal of Physics · Vol. 7, Issue 3, 2018 · pp. 1–3 Read article
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Synthesis, Spectral Characterization and Computational Studies of Hydrazine Derivative
Abstract: (E)-1-(2,3-dimethoxy benzylidene)hydrazine (2,3-DMBH) is synthesized by condensation reaction. FT-IR, ¹H NMR, ¹³C NMR spectra were recorded for this compound. The synthesized compounds were evaluated as potential drug candidates through ADME analysis and Lipinski’s rule verification. Molecular docking studies against six proteins using AUTO DOCK software showed promising results. Among them, 2,3-DMBH exhibited strong binding affinities, particularly with 3ERT (-5.44 kcal/mol), followed by 5F90, 7E9B, and 3EWD. These findings suggest that …
Published in Emerging Trends in Chemical Engineering · Vol. 12, Issue 2, 2025 · pp. 1–17 Read article
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Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries
Abstract: Density Functional Theory (DFT) is very useful method to study the geometrical, electronic, and other important properties of molecules. Parameters and required data of Poly(vinylidene fluoride-co- hexachloropropylene) (PVDF-HFP), lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polymer electrolyte (PVDF-HFP + LiTFSI) are calculated with the B3LYP functional and 6-31+G(d,p) and 6- 31++G(d,p) basis sets using Gaussian03. The optimized geometry, total energy, ionization potential, electron affinity, energy gap, and electronegativity were calculated. In result, the …
Published in Journal of Nanoscience, NanoEngineering & Applications Read article
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Investigation of Electro-optical Characteristic and Structure Optimization of PMMA: Bepq2/BCP/Tpbi Blue Highly Efficient OLED Device
Abstract: In this Investigation, the energy level structure of the Spiro-MeOTAD/PMMA: Bepq2/BCP/Tpbi/LiF OLED has been investigated to explain the method of electron-hole charge carrier pair recombination and the light generation. The Maxwell-Boltzmann statistics model was applied to optimize the structure to reduce the band gap between conductive layers. We found the simulated results J–V, J-Illumination flux, and Current Efficiency (CE) characteristics when we applied forward bias. Inconclusive results determined the threshold …
Published in Journal of Polymer & Composites · Vol. 11, Issue 5, 2023 · pp. 56–68 Read article
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Optimization of a new Bebq2/BCP-based OLED structure for optimum performance
Abstract: Opto-electronic devices exhibit highly nonlinear current–voltage (I–V) characteristics that significantly affect charge injection, transport, and recombination, evaluating their performance remains a difficult challenge. Device optimization is a key research goal in organic light-emitting diodes (OLEDs), as the thickness and arrangement of individual functional layers greatly influence electrical and optical responses. For a suggested Bebq2/BCP-based OLED structure, this work methodically examines the movement of charge carriers, their transport behavior, and the …
Published in Journal of Semiconductor Devices and Circuits · Vol. 13, Issue 2, 2026 Read article
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A Comparative Study on Formaldehyde Detection Capabilities in Pristine Graphene and Ag-doped Graphene Sheet
Abstract: The present work concerns a detailed investigation of the enhanced formaldehyde (also known as methanal) detection by decorating the pristine (or bare) graphene nanosheet with silver (Ag) nano-particle (or foreign Ag atom). The bare graphene sheet was exposed to the formaldehyde vapor forming the formaldehyde-adsorbed pristine graphene sheet (taken as Case-I), and whose results were studied and compared with the outcomes obtained from the formaldehyde-adsorbed Ag-decorated graphene sheet (taken as …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 801–809 Read article
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3D QSAR Studies of 2,3-Disubstituted Quinazolin Phenyl Acetic Acid Derivatives as Antimicrobial Agents
Abstract: Quantitative structure activity relationship (QSAR) studies have been performed on series of31 compounds of 2,3-disubstituted quinazolin phenyl acetic acid derivatives withantimicrobial activity using Chemoffice version 8.0 software. The QSAR models have beendeveloped by using multiple linear regressions in order to identify descriptors, which areactually focusing towards the biological activity. Leave one out (LOO) method was employedin cross validation analysis to validate the developed model. The best predictive QSAR modelderived, had …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 8, Issue 2, 2017 · pp. 4–7 Read article
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Synthesis, spectroscopic, crystal structure, Hirshfeld surface, computational, and biological investigations on Isophorone derivatives: 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one
Abstract: FT-IR, 1H NMR, and 13C NMR spectroscopy were among the spectroscopic methods used to synthesize and analyze 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one, a new isophorone derivative. Single-crystal X-ray diffraction (SCXRD) was used to determine the crystal structure, which showed that the molecule crystallizes in a monoclinic system (space group P121/c1) with packing configurations and intermolecular interactions. To learn more about the non-covalent interactions influencing the crystal packing, Hirshfeld surface analysis was used. In order …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 51–69 Read article
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Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions.Methods: A total of twenty-seven …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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Using Machine Learning to Guess Photochemical Reaction Pathways
Abstract: Photochemical reactions are crucial to many activities in the fields of energy conversion, environmental cleanup, and synthetic chemistry. However, predicting their causes and results effectively is still very hard since they entail excited electronic states, nonadiabatic transitions, and complicated potential energy surfaces. Machine learning (ML) has been a powerful technique to go along with classic quantum chemistry methods in the last few years. It offers better prediction capability and lower …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 01–12 Read article
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Methane Encapsulation in 51264 Clathrate Cage: A Theoretical Study
Abstract: An explicit analysis of 51264 clathrate hydrate cage having different numbers of methane guest molecules encapsulation has been performed depending on calculated interaction energies, encapsulation energies, HOMO-LUMO energies and Raman spectroscopy using density functional theory with B3LYP functional and 6-31G(d) basis set. It is observed from this study that one methane molecule accommodation is most amiable process and theoretically maximum two methane molecules encapsulation is feasible in 51264 clathrate cage …
Published in Journal of Petroleum Engineering & Technology · Vol. 2, Issue 1-3, 2012 · pp. 65–72 Read article
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Magnetic Properties of (ZnS)n (n=1-12) Cluster Due to B, C, N and O Doping
Abstract: First principal calculations have been performed using Spin polarized Density Functional Theory (DFT) to study the magnetic properties of B, N, C and O doped (ZnS)n (n = 1 to 12) nanoclusters. All dopants were doped at S site in (ZnS)n clusters. The binding energy of (ZnS)n clusters decrease when doped with B, C and N atoms where as it increases with O doping. The electronic HOMO-LUMO gap of (ZnS)n …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 16, Issue 3, 2014 · pp. 16–22 Read article
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Absorption Spectra Calculation and Charge Distribution Analysis of para-azoxyanisole: A Semiempirical Study
Abstract: AbstractSemiempirical study of electronic structure of para-azoxyanisole (PAA) has been carried out. In order to obtain more information on the reactivity of PAA molecule towards nucleophile and electrophile, semiempirical (CNDO/S, and INDO/S) based calculations have been performed to evaluate the negative and positive charge distribution. Further, CNDO/S + CI and INDO/S + CI methods have been employed to calculate and analyze the absorbance spectral measurements in UV-visible range, and charge …
Published in Research & Reviews : Journal of Physics · Vol. 6, Issue 1, 2017 · pp. 5–11 Read article