Interpretation of high energy photoelectron spectra satellite peaks by semi-empirical molecular orbital calculations

1972 ◽  
Vol 68 ◽  
pp. 1866 ◽  
Author(s):  
L. J. Aarons ◽  
M. F. Guest ◽  
I. H. Hillier
Keyword(s):  
Molecular Orbital ◽  
High Energy ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Semi Empirical

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.

Molecular orbital calculations for sulphur-nitrogen heterocycles. I. The 3-hydroxyisothiazole system

1968 ◽  
Vol 21 (5) ◽  
pp. 1113 ◽  
Author(s):  
JR Christie ◽  
B Selinger
Keyword(s):  
Molecular Orbital ◽  
Perturbation Analysis ◽  
Related Species ◽  
Nitrogen Heterocycles ◽  
Chemical Properties ◽  
Molecular Orbital Calculations ◽  
Semi Empirical ◽  
Scf Calculations

LCAO-SCF calculations of various types have been performed for 3-hydroxy-isothiazole and related species. A perturbation analysis has shown that the values assigned to some of the semi-empirical parameters affect the results to a greater extent than has been supposed. Some of the chemical properties can be rationalized on the basis of these calculations.

Theoretical CD Spectrum Evaluation of the Indolylfulgide Molecules by Using Semi-Empirical Molecular Orbital Calculations

2001 ◽  
Vol 74 (6) ◽  
pp. 1101-1108 ◽  
Author(s):  
Eikoh Ankai ◽  
Kazuhisa Sakakibara ◽  
Soichi Uchida ◽  
Yuki Uchida ◽  
Yayoi Yokoyama ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Cd Spectrum ◽  
Semi Empirical ◽  
Spectrum Evaluation

Photoelectron Spectrum and Electronic Structure of Tetrathiofulvalene (TTF)

1974 ◽  
Vol 52 (19) ◽  
pp. 3373-3377 ◽  
Author(s):  
A. John Berlinsky ◽  
James F. Carolan ◽  
Larry Weiler
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectrum ◽  
Crystal Packing ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Conducting Salt

The electronic structure of tetrathiofulvalene (TTF) has been determined from its photoelectron spectrum and the photoelectron data for the tetrahydro derivative of TTF and 1,3-dithiolane. Correlations of the ionization potentials (i.p.) and several molecular orbital calculations are used in the assignment of the photoelectron spectra of these three compounds. The first five i.p. of TTF and their assignment are as follows: 6.92 (3b1u), 8.67 (2b2g), 9.73 (2b1u), 10.16 (au) and 10.49 eV (b3g). The sixth i.p. at 11.00 eV is tentatively assigned to the 1b2g level. The electronic structure of TTF is important in understanding the crystal packing and band structure of the highly conducting salt, TTF•TCNQ.

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