Experimental and Theoretical Studies of 2- (naphthalen-1-yl (piperidin-1-yl) methyl)phenol Compound

2020 ◽  
Vol 42 (6) ◽  
pp. 818-818
Author(s):  
Yeliz Ula Yeliz Ula
Keyword(s):  
Molecular Orbital ◽  
Theoretical Data ◽  
Biologically Active ◽  
Oscillator Strengths ◽  
Excitation Energies ◽  
Petasis Reaction ◽  
Vis Spectroscopy ◽  
Phenol Compound ◽  
Lowest Unoccupied Molecular Orbital ◽  
Experimental Values

The 2- (naphthalen-1-yl (piperidin-1-yl) methyl) phenol compound is an alkylaminophenol compound and has been experimentally synthesized by the Petasis reaction. In this study Structural analysis was carried out by FT-IR, NMR, UV-Vis spectroscopy. The high antioxidant value of the compound showed that it could be a potential biologically active drug. Theoretical data support all experimental analysis of the new compound. Comparisons were made by double method. For this purpose, DFT (B3LYP) and HF methods have been used with 6-311G ++ (d, p) set. Also, the compoundand#39;s electronic and structural properties (bond lengths, bond angles and dihedral angles), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, electrostatic potential (MEP), vibrational frequencies, Mulliken atomic charges, excitation energies, and oscillator strengths were calculated. As a result; the theoretical and experimental values were found to be compatible.

Systematic calculations of energy levels and transitions rates in Mo XXVIII

2020 ◽  
Vol 75 (8) ◽  
pp. 739-747
Author(s):  
Feng Hu ◽  
Yan Sun ◽  
Maofei Mei
Keyword(s):  
Energy Levels ◽  
Oscillator Strengths ◽  
Atomic Data ◽  
Data Sets ◽  
Electron Systems ◽  
Excitation Energies ◽  
Experimental Values ◽  
Qed Effects ◽  
Hyperfine Structures ◽  
Good Agreement

AbstractComplete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors and E1, E2, M1, and M2 line strengths, oscillator strengths, transitions rates are reported for the low-lying 41 levels of Mo XXVIII, belonging to the n = 3 states (1s22s22p6)3s23p3, 3s3p4, and 3s23p23d. High-accuracy calculations have been performed as benchmarks in the request for accurate treatments of relativity, electron correlation, and quantum electrodynamic (QED) effects in multi-valence-electron systems. Comparisons are made between the present two data sets, as well as with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correction are found to be in a good agreement with other theoretical and experimental values. The present results are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing plasmas.

scholarly journals Computational Aspects of (E)-O-Carbomethoxy Methyl Oxime Ether of 1,3-Dimethyl-2,6-Diphenylpiperidin-4-One

2019 ◽  
Vol 9 (2S2) ◽  
pp. 701-706
Keyword(s):  
Molecular Orbital ◽  
Density Functional ◽  
Atomic Charge ◽  
Molecular Geometry ◽  
Biologically Active ◽  
Oxime Ether ◽  
Structure And Property ◽  
Highest Occupied Molecular Orbital ◽  
Computational Aspects ◽  
Lowest Unoccupied Molecular Orbital

Density Functional Theoretical (DFT) studies on the biologically active oxime ether derived from 1,3-dimethyl-2,6-diphenylpiperidin-4-one has been carried out. Various quantum chemical parameters of the molecule viz. molecular geometry, Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital (HOMO–LUMO) energies, Non-Linear Optical (NLO) properties, Mulliken atomic charge distribution were obtained theoretically and compared with the single crystal data. An insight into the structure and property correlation revealed the probable behavior of the molecule studied

Cross-conjugation as a Motif for Organic Non-Linear Optical Molecules

2014 ◽  
Vol 1698 ◽  
Author(s):  
Meghana Rawal ◽  
Kerry Garrett ◽  
Andreas F. Tillack ◽  
Werner Kaminsky ◽  
Evgheni Jucov ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Density Functional ◽  
Dipole Moments ◽  
X Ray Diffraction ◽  
Conjugated Molecules ◽  
Functional Theory ◽  
Highest Occupied Molecular Orbital ◽  
Donor And Acceptor ◽  
Vis Spectroscopy ◽  
Lowest Unoccupied Molecular Orbital

ABSTRACTWe studied the effect of a cross-conjugated bridging group (χC) on charge-transfer in a push-pull chromophore system. The hyperpolarizability of such molecules was found to be comparable to that of a fully π-conjugated molecule (πC) with the same donor and acceptor. The cross-conjugated moiety was then applied as a pendant to a fully π-conjugated chromophore containing a tricyanopyrroline acceptor (TCP). The addition of a χC moiety did not alter the intrinsic hyperpolarizability and provides an avenue for extending and aiding πC systems. The molecules were examined by X-ray diffraction (XRD), hyper-Raleigh scattering (HRS) and UV-visible (UV-vis) spectroscopy. Experimental results were compared with the predictions of density functional theory (DFT). Cross-conjugated molecules have comparable β values, relative to πC molecules, due to reduced spatial overlap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Thus, the χC architecture could facilitate independent modification of donor and acceptor strengths while minimizing unfavorable effects on electronic transitions and dipole moments.

scholarly journals Mechanosynthesis of Photochromic Oligophenyleneimines: Optical, Electrochemical and Theoretical Studies

Molecules ◽  
2019 ◽  
Vol 24 (5) ◽  
pp. 849 ◽  
Author(s):  
Miguel Amado-Briseño ◽  
Luis Zárate-Hernández ◽  
Karina Alemán-Ayala ◽  
Oscar Coreño Alonso ◽  
Julián Cruz-Borbolla ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Chloroform Solution ◽  
Photochromic Properties ◽  
Highest Occupied Molecular Orbital ◽  
Vis Spectroscopy ◽  
Structural And Electronic Properties ◽  
Lowest Unoccupied Molecular Orbital ◽  
Ft Ir

In this work, two oligophenyleneimines type pentamers with terminal aldehydes, designated as DAFCHO (4,4′-((((((2,5-bis(octyloxy)-1,4-phenylene)bis(methanylylidene))bis(azanyl ylidene))bis(9H-fluorene-7,2-diyl))bis(azanylylidene))bis(methanylylidene))bis(2,5-bis(octyloxy) benzaldehyde)) and FDACHO (4,4′-((((((2,5-bis(octyloxy)-1,4-phenylene)bis(methanylylidene))bis (azanylylidene))bis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))bis(2,5-bis(octyloxy) benzaldehyde)) were synthesized by mechanochemistry method using 2,5-bis(octyloxy) terephtal aldehyde and 2,7-diaminofluorene or 1,4-phenylenediamine. All compounds were spectroscopically characterized using 1H and 13C-NMR, FT-IR and mass spectrometry MALDITOF. The optical properties of the compounds were analyzed by UV-vis spectroscopy using different solvents. We observed that DAFCHO and FDACHO exhibit interesting photochromic properties when they are dissolved in chloroform and exposed to sunlight for 3, 5 and 10 min. The value of the energy band gap was calculated from the absorption spectra without irradiation Egap(optical). It was 2.50 eV for DAFCHO in chloroform solution, and it decreased to 2.34 eV when it is in films. For FDACHO, it was 2.41 eV in solution and 2.27 eV in film. HOMO (Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital) and Egap(electrochemical) values were obtained by electrochemical studies. The results indicate that the compounds can be considered as organic semiconductors since their values are 2.35 eV for DAFCHO and 2.06 eV for FDACHO. The structural and electronic properties of the compounds were corroborated with a DFT (Density Functional Theory) study.

scholarly journals Synthesis, photophysical properties and electrochemical polymerization of a new blue fluorescent compound based on 3,4-ethylenedioxythiophene moiety

2020 ◽  
Vol 38 (1) ◽  
pp. 151-158
Author(s):  
Mounia Guergouri ◽  
Rafik Bensegueni ◽  
Leïla Bencharif
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Electrochemical Polymerization ◽  
Photophysical Properties ◽  
Energy Levels ◽  
Cyclic Voltammograms ◽  
Fluorescent Compound ◽  
Vis Spectroscopy ◽  
Lowest Unoccupied Molecular Orbital ◽  
Photovoltaic Solar Cells

AbstractNew monomer, 4,4’-[(2,3-dihydrothieno[3,4-b][1,4]diorin-5-yl)vinyl]-1,1’-biphenyl (BPE), was synthesized, characterized and polymerized electrochemically via a potentiostatic method. The corresponding polymer poly(4,4’-[(2,3-dihydrothieno[3,4-b][1,4] diorin-5-yl)vinyl]-1,1’-biphenyl) (PBPE) obtained as a thin-layer film, was characterized by cyclic voltammetry, X-ray photoelectron spectroscopy, infrared spectroscopy and UV-Vis spectroscopy. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the obtained polymer were determined from cyclic voltammograms as –4.89 eV and –3.81 eV, respectively. Its optical and electrochemical band gaps were calculated, and found to be 1.08 eV and 1.49 eV, respectively. PBPE can be used as a donor material in bilayer organic photovoltaic solar cells having PCBM as acceptor material.

Lamb shift in the metastable states of the helium atom

1966 ◽  
Vol 291 (1424) ◽  
pp. 94-105 ◽  
Keyword(s):  
Helium Atom ◽  
Lamb Shift ◽  
Metastable States ◽  
Oscillator Strengths ◽  
Triplet States ◽  
Excitation Energies ◽  
Ionization Energies ◽  
Singlet And Triplet States ◽  
Experimental Values ◽  
Average Excitation Energy

The radiative corrections of order α 3 rydbergs are evaluated for the ionization energy of the metastable states 2 1 , 3 S, of the helium atom. In the calculation of the average excitation energy k 0 , the main contribution comes from the transition to and ( ms, np ) and ( ms, ∊p ) states. The oscillator strengths for transitions to (1 s, ∊p ), (2 s, ∊p ) and (3 s, ∊p ) states are evaluated by using six-parameter wavefunction for the metastable states and a product of a hydrogenic wavefunction with Z = 2 for the s electron and a wavefunction analogous to the Hartree wavefunction for the excited p electron. Making use of these oscillator strengths and a method used by Pekeris, the values of the average excitation energies for the singlet and triplet states are found to be 77.09 ± 1.6 and 79.84 ± 1.0 rydbergs respectively. With these values of the average excitation energies, the Lamb shift corrections, including the estimate of a α 4 Ry order corrections, to the ionization energies of the singlet and triplet states become – 0.106 ± 0.018 cm -1 and –0.129 ± 0.013 cm –1 respectively. When they are added to the theoretical values of the ionization energies obtained by Pekeris, the values of the ionization energies become 32033.212 ± 0.018 an d 38454.698 ± 0.013 cm -1 compared with Herzberg’s experimental values of 32033.24 ± 0.05 an d 38454.73 ± 0.05 cm -1 for the singlet and triplet states respectively.

The electronic structure of the first row hydrides BH, CH, NH, OH and FH II. Excited states

1959 ◽  
Vol 249 (1258) ◽  
pp. 402-413 ◽  
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electron Correlation ◽  
Ground States ◽  
Oscillator Strengths ◽  
Excitation Energies ◽  
Vertical Excitation ◽  
Experimental Values ◽  
Vertical Excitation Energies ◽  
Dipole Length

Previous calculations on the ground states of the hydrides are extended to include the stable excited states. The ab initio orbital calculations predict vertical excitation energies which differ from the experimental values by as much as 2eV. However, when allowance is made for the effects of atomic electron correlation all errors in the calculated excitation energies become less than 0·2eV. The locations of excited states of different multiplicities from those of the ground states are predicted to within this accuracy. The oscillator strengths of allowed transitions from the ground states are calculated using both the dipole-length and dipole-velocity formulae. The dipole-length values are in fair agreement with the only experimental value available (for OH 2 ll → 2 ∑ + ), whereas the dipole-velocity values are much too large. Possible improvements in the accuracy of the calculations are discussed.

Design, Synthesis and H1 - Antihistaminic Activity of Novel Thieno [2, 3-d] pyrimidinones

1970 ◽  
Vol 1 (2) ◽  
pp. 136-143
Author(s):  
Shireesha B ◽  
Uma Shankar K ◽  
Raghuram Rao A ◽  
Rajan KS ◽  
Raghuprasad M
Keyword(s):  
Molecular Orbital ◽  
Pharmacophore Model ◽  
Research Programme ◽  
Design Synthesis ◽  
Ongoing Research ◽  
Anticholinergic Activity ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital ◽  
Experimental Values ◽  
Ongoing Research Programme

Some of the fused pyrimidinones were reported from our laboratory with antihistaminic and bronchodilatory activities. As part of our ongoing research programme on the potential utility of thienopyrimidines, a novel series of compounds were designed based on the general pharmacophore model for H1- antihistaminic agents. The designed molecules were synthesized and evaluated for antihistaminic activity and anticholinergic activity. Various descriptors like HOMO (Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital) and clogP that can influence the sedative and anticholinergic activity of the molecules were computed while designing the molecules using Chem Office-2008. All the virtual screening data was correlating with the experimental values.

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

scholarly journals Green synthesis of silver nanoparticles: Characterization and its potential biomedical applications

2021 ◽  
Vol 10 (1) ◽  
pp. 412-420
Author(s):  
Mona S. Alwhibi ◽  
Dina A. Soliman ◽  
Manal A. Awad ◽  
Asma B. Alangery ◽  
Horiah Al Dehaish ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Aloe Vera ◽  
Inhibition Zone ◽  
Biologically Active ◽  
Noble Metal Nanoparticles ◽  
Biological Synthesis ◽  
Ag Nps ◽  
Mouse Melanoma ◽  
Therapeutic Benefits ◽  
Vis Spectroscopy

Abstract In recent times, research on the synthesis of noble metal nanoparticles (NPs) has developed rapidly and attracted considerable attention. The use of plant extracts is the preferred mode for the biological synthesis of NPs due to the presence of biologically active constituents. Aloe vera is a plant endowed with therapeutic benefits especially in skincare due to its unique curative properties. The present study focused on an environmental friendly and rapid method of phytosynthesis of silver nanoparticles (Ag-NPs) using A. vera gel extract as a reductant. The synthesized Ag-NPs were characterized by transmission electron microscopy (TEM), UV-Vis spectroscopy, Fourier transform infrared (FTIR), and dynamic light scattering (DLS). TEM micrographs showed spherical-shaped synthesized Ag-NPs with a diameter of 50–100 nm. The UV-Vis spectrum displayed a broad absorption peak of surface plasmon resonance (SPR) at 450 nm. The mean size and size distribution of the formed Ag-NPs were investigated using the DLS technique. Antibacterial studies revealed zones of inhibition by Ag-NPs of A. vera (9 and 7 mm) against Pseudomonas aeruginosa and Escherichia coli, respectively. Furthermore, the antifungal activity was screened, based on the diameter of the growth inhibition zone using the synthesized Ag-NPs for different fungal strains. Anticancer activity of the synthesized Ag-NPs against the mouse melanoma F10B16 cell line revealed 100% inhibition with Ag-NPs at a concentration of 100 µg mL−1. The phytosynthesized Ag-NPs demonstrated a marked antimicrobial activity and also exhibited a potent cytotoxic effect against mouse melanoma F10B16 cells. The key findings of this study indicate that synthesized Ag-NPs exhibit profound therapeutic activity and could be potentially ideal alternatives in medicinal applications.

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