Spectroscopy and photochemistry of nickel(0)-.alpha.-diimine complexes. 1. Structural differences among NiL2 and Ni(CO)2L (L = .alpha.-diimine) complexes: molecular orbital calculations and an electronic absorption and resonance Raman study

1989 ◽  
Vol 28 (10) ◽  
pp. 1774-1780 ◽  
Author(s):  
Peter C. Servaas ◽  
Derk J. Stufkens ◽  
Ad Oskam
Keyword(s):  
Molecular Orbital ◽  
Electronic Absorption ◽  
Resonance Raman ◽  
Molecular Orbital Calculations ◽  
Structural Differences ◽  
Raman Study ◽  
Diimine Complexes

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.

A resonance raman study of native stellacyanin and its Ni(II) derivative. On the origin of the 450-nm electronic absorption

1985 ◽  
Vol 23 (2) ◽  
pp. 93-102 ◽  
Author(s):  
Giovanni Musci ◽  
Alessandro Desideri ◽  
Laura Morpurgo ◽  
Lucia Tosi
Keyword(s):  
Electronic Absorption ◽  
Resonance Raman ◽  
Raman Study

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
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