Photoelectron spectra of the α-substituted derivatives of furan, thiophen, selenophen, and tellurophen. A comparative study of the molecular orbital energies

1976 ◽  
pp. 276-279 ◽  
Author(s):  
Francesco Fringuelli ◽  
Gianlorenzo Marino ◽  
Aldo Taticchi ◽  
Guiseppe Distefano ◽  
F. P. Colonna ◽  
...  
Keyword(s):  
Comparative Study ◽  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Orbital Energies ◽  
Derivatives Of

ChemInform Abstract: PHOTOELECTRON SPECTRA OF THE α-SUBSTITUTED DERIVATIVES OF FURAN, THIOPHEN, SELENOPHEN, AND TELLUROPHEN. A COMPARATIVE STUDY OF THE MOLECULAR ORBITAL ENERGIES

1976 ◽  
Vol 7 (16) ◽  
pp. no-no
Author(s):  
FRANCESCO FRINGUELLI ◽  
GIANLORENZO MARINO ◽  
ALDO TATICCHI ◽  
GIUSEPPE DISTEFANO ◽  
F. P. COLONNA ◽  
...  
Keyword(s):  
Comparative Study ◽  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Orbital Energies ◽  
Derivatives Of

The Photoelectron Spectra of the N-Chloro and N-Bromo Derivatives of Dimethylamine

1979 ◽  
Vol 32 (4) ◽  
pp. 719 ◽  
Author(s):  
F Carnovale ◽  
T Gan ◽  
JB Peel
Keyword(s):  
Energy Range ◽  
Molecular Orbital ◽  
Ionization Energy ◽  
Lone Pair ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Ionization Energies ◽  
Resonance Effects ◽  
Derivatives Of ◽  
Lone Pair Interactions

The He I and He II spectra obtained for chlorodimethylamine (CH3)2NCl, and bromodimethylamine (CH3)2NBr, complete the study of the N-chloro and N-bromo derivatives of the small amines. The valence photoelectron spectra are interpreted with the aid of SPINDO molecular orbital calculations. Trends in the observed ionization energies for both series of small halo amines are described in terms of variations in inductive and resonance effects, the latter particularly concerning the nN/nx lone-pair interactions observed in the low ionization energy range.

Photoelectron spectra of 4-substituted stilbenes

1978 ◽  
Vol 56 (21) ◽  
pp. 2714-2719 ◽  
Author(s):  
E. J. McAlduff ◽  
Tammy Chan
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Rate Data ◽  
Planar Configuration ◽  
Orbital Energies

The photoelectron spectra of stilbene and 4-R-stilbene (R = CH3O, CH3, F, Cl, NO2) has been determined and the five highest Π ionization potentials assigned. By considering the stilbenes to be formally constituted by union of a styrene and substituted benzene the influence of substituent on molecular orbital energies gas been rationalized. The data suggest that the stilbenes exist in a planar or nearly planar configuration in the gas phase. CNDO/2 calculations have been performed on a wider variety of 4-R-stilbenes (R = NH2, CH3, OH, F, CN, CF3, NO2) and it is suggested that planar configurations also predominate for those stilbenes. First ionization potentials of some of the stilbenes are correlated with bromination and ozonolysis rate data.

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

ChemInform Abstract: TEMO. PART 10. THE EFFECT OF MOLECULAR TOPOLOGY ON Π-MOLECULAR-ORBITAL ENERGIES

1985 ◽  
Vol 16 (30) ◽  
Author(s):  
I. MOTOC ◽  
J. N. SILVERMAN ◽  
O. E. POLANSKY ◽  
G. OLBRICH
Keyword(s):  
Molecular Orbital ◽  
Molecular Topology ◽  
Orbital Energies
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