Synthesis of bipyridine-linked dimers of azanonaborane: electronic absorption and molecular-orbital calculations

2003 ◽  
Vol 17 (6-7) ◽  
pp. 377-382 ◽  
Author(s):  
Mohamed E. El-Zaria ◽  
Tobias Borrmann ◽  
Detlef Gabel
Keyword(s):  
Molecular Orbital ◽  
Electronic Absorption ◽  
Molecular Orbital Calculations

The electronic absorption spectra of some N-sulfinylanilines. A molecular orbital treatment

1997 ◽  
Vol 75 (7) ◽  
pp. 934-941 ◽  
Author(s):  
R. Abu-Eittah ◽  
H. Moustafa ◽  
A.M. Al-Omar
Keyword(s):  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electron Acceptor ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Basis Sets ◽  
Theoretical Treatment ◽  
Molecular Orbital Calculations ◽  
Strong Electron ◽  
Anti Conformer

The electronic absorption spectra of N-sulfinylaniline and some of its derivatives were investigated using different solvents. The spectral behavior of the molecules indicated their planarity and that the NSO group is a strong electron acceptor. All the observed bands correspond to delocalized π → π* transitions; n → π* transition were not observed as discrete bands. Ab initio molecular orbital calculations were performed using four different basis sets. The results showed that the NSO group is nonlinear, the molecules studied are planar, and the syn conformer is more stable than the anti conformer. Keywords: N-sulfinylanilines, spectra and theoretical treatment.

The Electronic Absorption Spectra of Some N-Substituted Pyrroles—Molecular Orbital Calculations

1982 ◽  
Vol 36 (3) ◽  
pp. 297-301 ◽  
Author(s):  
R. Abu-Eittah ◽  
R. Hilal ◽  
M. S. El-Shall
Keyword(s):  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Absorption ◽  
Electronic Transition ◽  
Electronic Absorption Spectra ◽  
Experimental Results ◽  
Electronic Transitions ◽  
Molecular Orbital Calculations ◽  
Nonpolar Solvents ◽  
State Functions

The electronic absorption spectra of N-phenylpyrrole and some of its parasubstituted derivatives have been investigated in polar and nonpolar solvents. Such an investigation could predict the extent of resonance interaction between the pyrryl and phenyl moieties of the composite molecule. The direction and polarization of the electronic transitions were predicted. Molecular orbital calculations using the SCF-CI procedures were performed on N-phenylpyrrole and some of its p-substituted derivatives. The state functions and energies were computed. The weight of each configuration was evidence for the direction of the electronic transition. The correspondence between the theoretical and experimental results is satisfactory.

Electronic Absorption Edge of Crude Oils and Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy

2007 ◽  
Vol 21 (2) ◽  
pp. 944-952 ◽  
Author(s):  
Yosadara Ruiz-Morales ◽  
Xu Wu ◽  
Oliver C. Mullins
Keyword(s):  
Molecular Orbital ◽  
Optical Spectroscopy ◽  
Electronic Absorption ◽  
Absorption Edge ◽  
Crude Oils ◽  
Molecular Orbital Calculations

The electronic absorption spectra of some coumarins. A molecular orbital treatment

1985 ◽  
Vol 63 (6) ◽  
pp. 1173-1179 ◽  
Author(s):  
Rafie H. Abu-Eittah ◽  
Bahgat Ali H. El-Tawil
Keyword(s):  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Absorption ◽  
Transition Energy ◽  
Electronic Absorption Spectra ◽  
Band Intensity ◽  
Molecular Orbital Calculations ◽  
Atomic Orbitals ◽  
Experimental Transition

The electronic absorption spectra of coumarin and its derivatives umbelliferone (6-hydroxycoumarin), esculetin (6,7-dihydroxycoumarin), and scopoletin (6-methoxy-7-hydroxycoumarin) were investigated. The n → π* transition was not observed in the spectrum of coumarin but was observed in the spectra of some of its derivatives. Molecular orbital calculations, using the INDO procedures, were carried out on coumarin and some of its derivatives. The activities of the different sites of the molecules are discussed in terms of the coefficients of the atomic orbitals constituting the HOMO and the LUMO. The correspondence between the calculated and experimental transition energy and band intensity is satisfactory.

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

Electronic Properties for Medicine Inhibiting Cancer Metastasis (2) : Molecular Mechanics and Molecular Orbital Calculations for Urokinase

2004 ◽  
Vol 5 ◽  
pp. 70-78 ◽  
Author(s):  
Naoya Tsumura ◽  
Fumitaka Sugiura ◽  
Hiroshi Kobayashi ◽  
Noriyuki Kurita
Keyword(s):  
Electronic Properties ◽  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Cancer Metastasis ◽  
Molecular Orbital Calculations
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