Spiro[fluorene-9,9′-xanthene]-based universal hosts for understanding structure–property relationships in RGB and white PhOLEDs

RSC Advances ◽  
2015 ◽  
Vol 5 (38) ◽  
pp. 29828-29836 ◽  
Author(s):  
Yan Qian ◽  
Yeren Ni ◽  
Shouzhen Yue ◽  
Wenwen Li ◽  
Shufen Chen ◽  
...  
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Energy Levels ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Structure Property ◽  
Triplet Energy ◽  
Structure Property Relationships ◽  
Molecular Orbital Energy

Independent and accumulative modification of frontier molecular orbital energy levels without affecting the triplet energy level can be realized.

Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers

2012 ◽  
Vol 3 (10) ◽  
pp. 3093 ◽  
Author(s):  
Bhooshan C. Popere ◽  
Andrea M. Della Pelle ◽  
Ambata Poe ◽  
Ganapathy Balaji ◽  
S. Thayumanavan
Keyword(s):  
Conjugated Polymers ◽  
Band Gap ◽  
Molecular Orbital ◽  
Energy Levels ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Low Band Gap ◽  
Molecular Orbital Energy

scholarly journals Light-Controlled Reversible Modulation of Frontier Molecular Orbital Energy Levels in Trifluoromethylated Diarylethenes

2017 ◽  
Vol 23 (15) ◽  
pp. 3743-3754 ◽  
Author(s):  
Martin Herder ◽  
Fabian Eisenreich ◽  
Aurelio Bonasera ◽  
Anna Grafl ◽  
Lutz Grubert ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Molecular Orbital Energy

scholarly journals QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)

2015 ◽  
Vol 80 (8) ◽  
pp. 997-1008 ◽  
Author(s):  
Maryam Dehestani ◽  
Leila Zeidabadinejad
Keyword(s):  
Molecular Orbital ◽  
Critical Points ◽  
Structural Parameters ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Theory Approach ◽  
Topological Parameters ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) have been carried out at the B3PW91/6-31g (d) theoretical level, on bis(pyrazol-1-yl)methanes derivatives 9-(4-(di (1H-pyrazol-1-yl)-methyl)phenyl)-9H-carbazole (L) and its zinc(II) complexes: ZnLCl2 (1), ZnLBr2 (2) and ZnLI2 (3). The topological parameters derived from Bader theory were also analyzed; these are characteristics of Zn-bond critical points and also of ring critical points. The calculated structural parameters are the frontier molecular orbital energies highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), hardness (?), softness (S), the absolute electronegativity (?), the electrophilicity index (?) and the fractions of electrons transferred (?N) from ZnLX2 complexes to L. The numerous correlations and dependencies between energy terms of the Symmetry Adapted Perturbation Theory approach (SAPT), geometrical, topological and energetic parameters were detected and described.

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.

Molecular Orbital Calculations on Penta Coordinated Ferric Dithiocarbamates Exhibiting Intermediate and Low Spin Ground States

1979 ◽  
Vol 34 (12) ◽  
pp. 1500-1506
Author(s):  
P. Ganguli ◽  
K. M. Hasselbach
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Ground State ◽  
Ground States ◽  
Orbital Energy ◽  
Iron Nucleus ◽  
Molecular Orbital Calculations ◽  
Valence Shell ◽  
Molecular Orbital Energy ◽  
Orbital Energy Level

Abstract SCCEHMO calculations show that the ground state in [Fe(dtc)2X], X = Cl, Br, I and NCS, is 4A2: (x2 - y2)2(xz)1(yz)1(z2)1(xy)0 and for X = NO is 2A1: (xz)2(yz)2(x2-y2)2(z2)1(xy)0. The calculated quadrupole splittings of iron and iodine included the valence shell, overlap charge, and the ligand and lattice contributions to the EFG tensor at the nuclei. In addition, the elec-tron densities at the iron nucleus are compared with the measured isomer shifts. The spin densi-ties may be interpreted in terms of a π-delocalization. The results are discussed on the basis of the molecular orbital energy level schemes.

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