Configuration irregularities: deviations from the Madelung rule and inversion of orbital energy levels

2002 ◽  
Vol 362 (5-6) ◽  
pp. 362-364 ◽  
Author(s):  
Terry L. Meek ◽  
Leland C. Allen
Keyword(s):  
Energy Levels ◽  
Orbital Energy ◽  
And Inversion ◽  
Madelung Rule

scholarly journals A New Piano-Stool Ruthenium(II) P-Cymene-Based Complex: Crystallographic, Hirshfeld Surface, DFT, and Luminescent Studies

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 13
Author(s):  
Mohd. Muddassir ◽  
Abdullah Alarifi ◽  
Mohd. Afzal
Keyword(s):  
Density Functional ◽  
Weak Interactions ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Binding Energies ◽  
Orbital Energy ◽  
Aminosalicylic Acid ◽  
Full Characterization

A new complex (Ru(η6-p-cymene)(5-ASA)Cl2) (1) where 5-ASA is 5-aminosalicylic acid has been prepared by reacting the ruthenium arene precursors ((η6-arene)Ru(μ-Cl)Cl)2, with the 5-ASA ligands in a 1:1 ratio. Full characterization of complex 1 was accomplished by elemental analysis, IR, and TGA following the structure obtained from a single-crystal X-ray pattern. The structural analysis revealed that complex 1 shows a “piano-stool” geometry with Ru-C (2.160(5)- 2.208(5)Å), Ru-N (2.159(4) Å) distances, which is similar to equivalents sister complex. Density functional theory (DFT) was used to calculate the significant molecular orbital energy levels, binding energies, bond angles, bond lengths, and spectral data (FTIR, NMR, and UV–VIS) of complex 1, consistent with the experimental results. The IR and UV–VIS spectra of complex 1 were computed using all of the methods and choose the most appropriate way to discuss. Hirshfeld surface analysis was also executed to understand the role of weak interactions such as H⋯H, C⋯H, C-H⋯π, and vdW interactions, which play a significant role in the crystal environment’s stability. Moreover, the luminescence results at room temperature show that complex 1 gives a more intense emission band positioned at 465 nm upon excitation at 330 nm makes it a suitable candidate for the building of photoluminescent material.

scholarly journals Dynamic upconversion multicolour editing enabled by molecule-assisted opto-electrochemical modulation

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yiming Wu ◽  
Jiahui Xu ◽  
Xian Qin ◽  
Jun Xu ◽  
Xiaogang Liu
Keyword(s):  
Optical Pumping ◽  
Logic Gate ◽  
Energy Levels ◽  
Upconversion Emission ◽  
Orbital Energy ◽  
Optical Signals ◽  
Precise Control ◽  
Technological Developments ◽  
Low Threshold ◽  
Anti Stokes

AbstractControlling nonlinear optical signals electrically offers many opportunities for technological developments. Lanthanide-activated nanoparticles have recently emerged as leading platforms for nonlinear upconversion of infra-red excitation within nanometric volumes. However, manipulation of upconversion emission is restricted to varying percentages of component materials, nanocrystal structure, and optical pumping conditions. Here, we report temporal modulation of anti-Stokes luminescence by coupling upconversion nanoparticles with an electrochemically responsive molecule. By electrically tailoring orbital energy levels of the molecules anchored on nanoparticle surfaces, we demonstrate reversible control of molecular absorption, resulting in dynamic colour editing of anti-Stokes luminescence at single-particle resolution. Moreover, we show that a programmable logic gate array based on opto-electrochemical modulation can be constructed to convert information-encrypted electrical signals into visible patterns with millisecond photonic readout. These findings offer insights into precise control of anti-Stokes luminescence, while enabling a host of applications from low-threshold infrared logic switches to multichannel, high-fidelity photonic circuits.

Porphyrin doping of dichloride-bis(5,7-dichloroquinolin-8-olato)tin(IV) complex for electroluminescence

2013 ◽  
Vol 17 (05) ◽  
pp. 351-358 ◽  
Author(s):  
Mohammad Janghouri ◽  
Ezeddin Mohajerani ◽  
Mostafa M. Amini ◽  
Naser Safari
Keyword(s):  
Molecular Orbital ◽  
Light Emitting Diode ◽  
Low Cost ◽  
Energy Levels ◽  
Orbital Energy ◽  
Homogeneous Layer ◽  
Light Emitting ◽  
Organic Light Emitting Diode ◽  
Fundamental Structure ◽  
Organic Light

A method for obtaining red emission from an organic-light emitting diode has been developed by dissolving red and yellow dyes in a common solvent and thermally evaporating the mixture in a single furnace. Dichlorido-bis(5,7-dichloroquinolin-8-olato)tin(IV) complex ( Q2SnCl2 , Q = 5,7-dichloro-8-hydroxyquinoline) has been synthesized for using as a fluorescent material in organic light-emitting diodes (OLEDs). The electronic states HOMO (Highest Occupied Molecular Orbital)/LUMO (Lowest Occupied Molecular Orbital) energy levels explored by means of cyclic voltammetry measurements. A device with fundamental structure of ITO/PEDOT:PSS (55nm)/PVK (90nm)/ Q2SnCl2/Al (180nm) was fabricated and its electroluminescence performance at various thicknesses of light emitting layer (LEL) of Q2SnCl2 is reported. By following this step, an optimal thickness for the doping effect was also identified and explained. Finally a device with fundamental structure of ITO/PEDOT:PSS (55nm)/PVK (90nm)/meso-tetraphenylporphyrin (TPP): Q2SnCl2 (75nm)/ Al (180nm) was fabricated and its electroluminescence performance at various concentrations of dye has been investigated. It is shown that this new method is promising candidate for fabrication of low cost OLEDs at more homogeneous layer.

Semi-empirical Molecular Orbital Energy Levels of the Hexammine and Chloroammine Complexes of Co(IV)

1967 ◽  
Vol 22 (2) ◽  
pp. 170-175 ◽  
Author(s):  
Walter A. Yeranos ◽  
David A. Hasman
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Empirical Evaluation ◽  
Wave Functions ◽  
Electronic Transitions ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
The One ◽  
Semi Empirical

Using the recently proposed reciprocal mean for the semi-empirical evaluation of resonance integrals, as well as approximate SCF wave functions for Co3+, the one-electron molecular energy levels of Co (NH3) 3+, Co (NH3) 5Cl2+, and Co (NH3) 4Cl21+ have been redetermined within the WOLFSBERG–HELMHOLZ approximation. The outcome of the study fits remarkably well with the observed electronic transitions in the u.v. spectra of these complexes and prompts different band assignments than previously suggested.

scholarly journals Highly Photoluminescent and Stable N-Doped Carbon Dots as Nanoprobes for Hg2+ Detection

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 900 ◽  
Author(s):  
Longshi Rao ◽  
Yong Tang ◽  
Hanguang Lu ◽  
Shudong Yu ◽  
Xinrui Ding ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Carbon Dots ◽  
Limit Of Detection ◽  
Energy Levels ◽  
Orbital Energy ◽  
Synthesis Conditions ◽  
Porous Copper ◽  
Different Response ◽  
Doped Carbon Dots ◽  
Nitrogen Doped Carbon

We developed a microreactor with porous copper fibers for synthesizing nitrogen-doped carbon dots (N-CDs) with a high stability and photoluminescence (PL) quantum yield (QY). By optimizing synthesis conditions, including the reaction temperature, flow rate, ethylenediamine dosage, and porosity of copper fibers, the N-CDs with a high PL QY of 73% were achieved. The PL QY of N-CDs was two times higher with copper fibers than without. The interrelations between the copper fibers with different porosities and the N-CDs were investigated using X-ray photoelectron spectroscopy (XPS) and Fourier Transform infrared spectroscopy (FTIR). The results demonstrate that the elemental contents and surface functional groups of N-CDs are significantly influenced by the porosity of copper fibers. The N-CDs can be used to effectively and selectively detect Hg2+ ions with a good linear response in the 0~50 μM Hg2+ ions concentration range, and the lowest limit of detection (LOD) is 2.54 nM, suggesting that the N-CDs have great potential for applications in the fields of environmental and hazard detection. Further studies reveal that the different d orbital energy levels of Hg2+ compared to those of other metal ions can affect the efficiency of electron transfer and thereby result in their different response in fluorescence quenching towards N-CDs.

The colours and magnetic properties of hydrated iron group salts, and evidence for covalent bonding

1955 ◽  
Vol 227 (1169) ◽  
pp. 183-200 ◽  
Keyword(s):  
Energy Levels ◽  
Magnetic Data ◽  
Orbital Energy ◽  
Water Molecules ◽  
Absorption Data ◽  
Crystal Field Theory ◽  
Crystalline Electric Field ◽  
Surrounding Water ◽  
Ionic Model ◽  
Covalent Bonds

The typical colours of paramagnetic salts containing [ M (H 2 O) 6 ], M = 3 d n , complexes, are generally assumed to arise from optical transitions between the orbital energy levels of the 3 d ion which are split by the crystalline electric field due to the surrounding water dipoles. The available optical absorption data are analyzed using this ionic model and the associated crystal field theory, and it is shown that while experiment and theory agree fairly well, there are systematic discrepancies. In addition, the orbital level separations given by the optical spectrum are found to be smaller than those predicted from magnetic data. It is shown how these discrepancies can be accounted for by introducing weak covalent bonds into the [ M (H 2 O) 6 ] complex, so that there is charge transfer between the paramagnetic ion and the attached water molecules.

Thiazole as a weak electron-donor unit to lower the frontier orbital energy levels of donor–acceptor alternating conjugated materials

2013 ◽  
Vol 49 (85) ◽  
pp. 9938 ◽  
Author(s):  
Elena Zaborova ◽  
Patricia Chávez ◽  
Rony Bechara ◽  
Patrick Lévêque ◽  
Thomas Heiser ◽  
...  
Keyword(s):  
Electron Donor ◽  
Energy Levels ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Conjugated Materials ◽  
Donor Acceptor ◽  
Weak Electron ◽  
Frontier Orbital Energy

Mercury 6(3P1) photosensitization of mono- and difluoroethylenes. Correlation of mechanism with calculated molecular orbital energy levels

1970 ◽  
Vol 92 (22) ◽  
pp. 6395-6402 ◽  
Author(s):  
Otto P. Strausz ◽  
R. J. Norstrom ◽  
D. Salahub ◽  
R. K. Gosavi ◽  
H. E. Gunning ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Orbital Energy ◽  
Molecular Orbital Energy
Sign in / Sign up

Export Citation Format

Share Document