ChemInform Abstract: INDUCTIVE EFFECTS ON MOLECULAR IONIZATION POTENTIALS. PART 18. ALKYLPYRIDINES AND ALKYLTHIOPHENES. MOLECULAR ORBITAL CALCULATIONS ON ALKYLBENZENES AND ALKYLPYRIDINES

1978 ◽  
Vol 9 (1) ◽  
Author(s):  
C. PARKANYI ◽  
L. S. LEVITT
Keyword(s):  
Molecular Orbital ◽  
Ionization Potentials ◽  
Molecular Orbital Calculations ◽  
Inductive Effects ◽  
Molecular Ionization

Inductive Effects on Molecular Ionization Potentials, XVIII Alkylpyridines and Alkylthiophenes. Molecular Orbital Calculations on Alkylbenzenes and Alkylpyridines

1977 ◽  
Vol 32 (10) ◽  
pp. 1160-1164 ◽  
Author(s):  
Cyril Párkányi ◽  
Leonard S. Levitt
Keyword(s):  
Molecular Orbital ◽  
Linear Correlation ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Molecular Orbital Calculations ◽  
Alkyl Groups ◽  
Inductive Effects ◽  
Substituent Constants ◽  
Linear Correlations ◽  
Molecular Ionization

Models of alkylbenzenes were treated by the HMO and SCF—MO methods and excellent linear correlations were found between the experimental ionization potentials, EI, and the energies of the highest occupied π-molecular orbitals calculated by the above-mentioned methods. A similar linear correlation was obtained for a group of methylpyridines. Also, the experimental ionization potentials of methylpyridines and alkylthiophenes have been linearly correlated with the sum of TAFT'S inductive substituent constants, ΣσI of the alkyl groups.

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.

Alkyl Inductive Effects on Molecular Ionization Potentials. XIV. Amides

1975 ◽  
Vol 13 (1) ◽  
pp. 69-72 ◽  
Author(s):  
H. F. Widing ◽  
B. W. Levitt ◽  
L. S. Levitt
Keyword(s):  
Ionization Potentials ◽  
Inductive Effects ◽  
Molecular Ionization
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