Gas Phase Oxygenation of Benzene Derivatives with O(3P) Atoms Produced by MD of N2O

1988 ◽  
pp. 135-136
Author(s):  
Veronica M. Sol ◽  
Robert Louw ◽  
Peter Mulder
Keyword(s):  
Gas Phase ◽  
Benzene Derivatives

Electrostatic interactions as a factor in the determination of the HOMO in the liquid state

1986 ◽  
Vol 64 (12) ◽  
pp. 2353-2358 ◽  
Author(s):  
Enrique Sánchez Marcos ◽  
Joaquín Maraver ◽  
Manuel F. Ruíz-López ◽  
Juan Bertrán
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Perturbation Analysis ◽  
Liquid State ◽  
Electrostatic Interactions ◽  
Orbital Evolution ◽  
Benzene Derivatives ◽  
Cavity Model ◽  
Ellipsoidal Cavity

An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute–solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and abinitio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.

Isomer discrimination of disubstituted benzene derivatives through gas-phase iron(I) ion reactions in a Fourier-transform mass spectrometer

1989 ◽  
Vol 61 (17) ◽  
pp. 1889-1894 ◽  
Author(s):  
Asgeir. Bjarnason ◽  
James W. Taylor ◽  
James A. Kinsinger ◽  
Robert B. Cody ◽  
David A. Weil
Keyword(s):  
Fourier Transform ◽  
Gas Phase ◽  
Mass Spectrometer ◽  
Benzene Derivatives ◽  
Fourier Transform Mass Spectrometer ◽  
Disubstituted Benzene

Excited state properties of nitrobenzene derivatives

1979 ◽  
Vol 57 (16) ◽  
pp. 2167-2171 ◽  
Author(s):  
Giuseppe Buemi ◽  
Salvatore Millefiori ◽  
Felice Zuccarello ◽  
Arcangelo Millefiori
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Methoxy Group ◽  
Dipole Moments ◽  
Electronic Transitions ◽  
Benzene Derivatives ◽  
Shift Method ◽  
Solvent Shift ◽  
Disubstituted Benzene ◽  
Absorption Features

Gas-phase and solution spectra of methoxy nitroanilines are reported. MIM and PPP configuration analyses were used to calculate the properties associated with the electronic transitions. The excited state dipole moments associated with the first intense electronic transition were evaluated by the solvent shift method. The spectra of the title compounds are tentatively correlated with those of the corresponding disubstituted benzene derivatives. The effect of the methoxy group on the absorption features of the isomeric nitroanilines is briefly discussed.

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