scholarly journals Aromatic λ3 heterocycles XIV. Fosfinine-ether macrocyclesheterocycles XIV. Fosfinine-ether macrocycles

2005 ◽  
Vol 3 (1) ◽  
pp. 174-187
Author(s):  
Liliana Pacureanu ◽  
Mircea Mracec
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Phenyl Substituent ◽  
Coordination Properties ◽  
Guest Species ◽  
Donor Character ◽  
Good Agreement

AbstractThe geometry and electronic structure of several phosphinine-ether macrocycles were investigated at semiempirical level. The calculated geometries are in good agreement with experimental data. Compared to phosphinine, the coordinative abilities of phosphinineether macrocycles based on energy considerations suggest a little lowered π acceptor character, while π donor character is improved. The molecular environment causes a significant mixing of phosphinine and phenyl substituent π levels. The geometry and electronic properties of phosphinine-ether macrocycles can provide significant host coordination properties for guest species.

Electronic structure and spectroscopy of homoleptic compounds of dimolybdenum using TDDFT

2016 ◽  
Vol 94 (1) ◽  
pp. 20-27
Author(s):  
Pere Vilarrubias
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Dependent Density ◽  
Good Agreement

Ten compounds of dimolybdenum are studied using density functional theory and time-dependent density functional theory. The energy of the strongest symmetry-allowed bands is calculated. The results are then compared with experimental data, when available. The PW91 functional gives results for geometry and for the energy of the δ→δ* band that show good agreement with experimental data. However, the B3LYP functional gives more realistic values for the whole spectrum when the results are compared with experimental data. Finally, the different values of energy of these bands are explained analyzing the molecular orbitals involved in these transitions. Some ligands can act as an unsaturated system in conjugation with the delta bond, modifying the energies of the electronic transitions.

Structural and Electronic Structure of SnO2 by the First-Principle Study

2012 ◽  
Vol 725 ◽  
pp. 265-268 ◽  
Author(s):  
Minoru Oshima ◽  
Kenji Yoshino
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
First Principle Calculations ◽  
Calculation Results ◽  
Good Agreement

We performed first-principle calculations to investigate the effects of F, Cl and Sb impurities on the electronic properties of SnO2. We obtained, firstly, the electronic structure of SnO2, a valence band maximum of SnO2is an O 2p orbital and a conduction band minimum was an antibonding Sn 5s and O 2p orbitals dominantly. Secondly, those impurites doped SnO2was obtained the electronic structure. The F, Cl and Sb impurities as n-type dopants exhibited shallow donors. This calculation results were in good agreement with our prvious experiment that we obtained the low resistivity SnO2.

Electronic Structure and Photoemission in Plutonium Chalcogenides

2008 ◽  
Vol 1104 ◽  
Author(s):  
Alexander Shick ◽  
Ladislav Havela ◽  
Thomas Gouder
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Ground State ◽  
Mixed Valence ◽  
Mean Field ◽  
Photoelectron Spectra ◽  
Magnetic Ground State ◽  
Good Agreement

AbstractThe electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X = S, Se, Te) with 5f-manifold non-integer filling (∼5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f5 and f6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.

scholarly journals Relationship between the Electronic Structure and Acidic-Basic Properties of 4-Substituted Pyridine N-Oxides

1989 ◽  
Vol 44 (10) ◽  
pp. 1263-1270 ◽  
Author(s):  
Lech Chmurzyński ◽  
Adam Liwo ◽  
Anna Tempczyk
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Propylene Carbonate ◽  
Dipole Moments ◽  
Ionization Potentials ◽  
Basic Properties ◽  
Mndo Calculations ◽  
Protonated Forms ◽  
Good Agreement

CNDO/2 and MNDO calculations on pyridine N-oxide (PyO), 4-nitro- (4 NO2PyO), 4-methyl-(4 PicO), 4-methoxy- (4 MeOPyO), and 4-N′,N′ -dimethylamine-pyridine N-oxide (4 N′,N′Me2PyO) and on their protonated forms have been carried out. Unknown geometries have been obtained by optimization of the MNDO energy. It has been shown that for 4 NO2PyO, 4 MeOPyO, and 4 N′,N′Me2PyO N-oxide oxygen protonated forms are much more energetically stable than the forms protonated on substituents. The calculated ionization potentials and dipole moments of the compounds studied are in good agreement with the experimental data. Both CNDO/2 and MNDO protonation energies correlate well with the experimental pKa values determined in four different solvents: acetonitrile, propylene carbonate, nitromethane, and water, the slopes being however much less than unity which indicates the important role of the solvation effect. Based on the parameters of the correlations obtained the protolytic and solvation properties of the solvents studied have been discussed.

Energy Levels and Electromagnetic Transition of 90-94mo Nuclei Using Ibm-1

2020 ◽  
pp. 149-152
Keyword(s):  
Experimental Data ◽  
Transition Probability ◽  
Energy Levels ◽  
Dynamical Symmetry ◽  
Interacting Boson Model ◽  
Excitation Energies ◽  
Electromagnetic Transition ◽  
Boson Model ◽  
Energy States ◽  
Good Agreement

The energy states for the J , b , ɤ bands and electromagnetic transitions B (E2) values for even – even molybdenum 90 – 94 Mo nuclei are calculated in the present work of "the interacting boson model (IBM-1)" . The parameters of the equation of IBM-1 Hamiltonian are determined which yield the best excellent suit the experimental energy states . The positive parity of energy states are obtained by using IBS1. for program for even 90 – 94 Mo isotopes with bosons number 5 , 4 and 5 respectively. The" reduced transition probability B(E2)" of these neuclei are calculated and compared with the experimental data . The ratio of the excitation energies of the 41+ to 21+ states ( R4/2) are also calculated . The calculated and experimental (R4/2) values showed that the 90 – 94 Mo nuclei have the vibrational dynamical symmetry U(5). Good agreement was found from comparison between the calculated energy states and electric quadruple probabilities B(E2) transition of the 90–94Mo isotopes with the experimental data .

Predicting the Effect of Tire Tread Pattern Design on Thick Film Wet Traction

1977 ◽  
Vol 5 (1) ◽  
pp. 6-28 ◽  
Author(s):  
A. L. Browne
Keyword(s):  
Experimental Data ◽  
Network Design ◽  
Thick Film ◽  
Digital Computer ◽  
Analytical Tool ◽  
Design Practice ◽  
Pattern Design ◽  
Performance Results ◽  
Good Agreement

Abstract An analytical tool is presented for the prediction of the effects of changes in tread pattern design on thick film wet traction performance. Results are reported for studies in which the analysis, implemented on a digital computer, was used to determine the effect of different tread geometry features, among these being the number, width, and lateral spacing of longitudinal grooves and the angle of zigzags in longitudinal grooves, on thick film wet traction. These results are shown to be in good agreement with experimental data appearing in the literature and are used to formulate guidelines for tread groove network design practice.

A New Condition of Formation and Stablity of All Crystalline Systems in a Good Agreement with Experimental Data

2015 ◽  
Vol 11 (3) ◽  
pp. 3224-3228
Author(s):  
Tarek El-Ashram
Keyword(s):  
Experimental Data ◽  
Brillouin Zone ◽  
Electron Concentration ◽  
Free Electron ◽  
Lattice Point ◽  
Valence Electron ◽  
Fermi Gas ◽  
Valence Electron Concentration ◽  
Fermi Sphere ◽  
Good Agreement

In this paper we derived a new condition of formation and stability of all crystalline systems and we checked its validity andit is found to be in a good agreement with experimental data. This condition is derived directly from the quantum conditionson the free electron Fermi gas inside the crystal. The new condition relates both the volume of Fermi sphere VF andvolume of Brillouin zone VB by the valence electron concentration VEC as ;𝑽𝑭𝑽𝑩= 𝒏𝑽𝑬𝑪𝟐for all crystalline systems (wheren is the number of atoms per lattice point).

Virus Removal by Filtration

1982 ◽  
Vol 14 (4-5) ◽  
pp. 253-256
Author(s):  
N Sriramula ◽  
M Chaudhuri
Keyword(s):  
Experimental Data ◽  
Escherichia Coli ◽  
Cationic Polyelectrolyte ◽  
Electrokinetic Phenomena ◽  
Virus Removal ◽  
Bacterial Virus ◽  
Gravity Settling ◽  
And Diffusion ◽  
Model Virus ◽  
Good Agreement

An investigation was undertaken on the removal of a model virus, bacterial virus MS2 against Escherichia coli, by sand filtration using untreated, and alum or cationic polyelectrolyte treated media, and uncoagulated as well as alum coagulated influent. Data on discrete virus removal were satisfactorily accounted for by electrokinetic phenomena and diffusion. For virus in association with turbidity, filter coefficients computed from experimental data were in good agreement with those predicted by mechanical straining and gravity settling which were the dominant mechanisms for removal of the turbidity particles to which the viruses attached.

Diffusion model for deposition of epitaxial GaAs layers prepared by the MOCVD method

1991 ◽  
Vol 56 (10) ◽  
pp. 2020-2029
Author(s):  
Jindřich Leitner ◽  
Petr Voňka ◽  
Josef Stejskal ◽  
Přemysl Klíma ◽  
Rudolf Hladina
Keyword(s):  
Experimental Data ◽  
Growth Rate ◽  
Kinetic Model ◽  
Gas Phase ◽  
Substrate Surface ◽  
Deposition Process ◽  
Hydrogen Atmosphere ◽  
Epitaxial Gaas ◽  
Kinetics Of ◽  
Good Agreement

The authors proposed and treated quantitatively a kinetic model for deposition of epitaxial GaAs layers prepared by reaction of trimethylgallium with arsine in hydrogen atmosphere. The transport of gallium to the surface of the substrate is considered as the controlling process. The influence of the rate of chemical reactions in the gas phase and on the substrate surface on the kinetics of the deposition process is neglected. The calculated dependence of the growth rate of the layers on the conditions of the deposition is in a good agreement with experimental data in the temperature range from 600 to 800°C.

Numerical evaluation of hydrodynamic characteristics of planing hulls by using a hybrid method

2021 ◽  
pp. 147509022199024
Author(s):  
Emre Kahramanoglu ◽  
Silvia Pennino ◽  
Huseyin Yilmaz
Keyword(s):  
Experimental Data ◽  
Hybrid Method ◽  
Design Stage ◽  
Hydrodynamic Characteristics ◽  
Calm Water ◽  
Preliminary Design Stage ◽  
Reduction Function ◽  
Hull Forms ◽  
Good Agreement

The hydrodynamic characteristics of the planing hulls in particular at the planing regime are completely different from the conventional hull forms and the determination of these characteristics is more complicated. In the present study, calm water hydrodynamic characteristics of planing hulls are investigated using a hybrid method. The hybrid method combines the dynamic trim and sinkage from the Zarnick approach with the Savitsky method in order to calculate the total resistance of the planing hull. Since the obtained dynamic trim and sinkage values by using the original Zarnick approach are not in good agreement with experimental data, an improvement is applied to the hybrid method using a reduction function proposed by Garme. The numerical results obtained by the hybrid and improved hybrid method are compared with each other and available experimental data. The results indicate that the improved hybrid method gives better results compared to the hybrid method, especially for the dynamic trim and resistance. Although the results have some discrepancies with experimental data in terms of resistance, trim and sinkage, the improved hybrid method becomes appealing particularly for the preliminary design stage of the planing hulls.

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