Dipole moments, molecular ionization potentials, and asymptotic form of electron density in hydrogen halides and other heteronuclear diatomic molecules

1982 ◽  
Vol 77 (9) ◽  
pp. 4555-4557 ◽  
Author(s):  
N. H. March ◽  
J. F. Mucci
Keyword(s):  
Electron Density ◽  
Asymptotic Form ◽  
Diatomic Molecules ◽  
Dipole Moments ◽  
Ionization Potentials ◽  
Hydrogen Halides ◽  
Molecular Ionization

scholarly journals Atomic Charges and Electron Density Partitioning

1985 ◽  
Vol 38 (3) ◽  
pp. 273 ◽  
Author(s):  
EN Maslen ◽  
MA Spackman
Keyword(s):  
Electron Density ◽  
Diffraction Data ◽  
Diatomic Molecules ◽  
Dipole Moments ◽  
Atomic Charges ◽  
Crystalline Solids ◽  
Partitioning Methods

Atomic charges are derived from two dissimilar methods of partitioning the electron density of diatomic molecules. The results given by both methods are similar, with the exception of those for molecules containing lithium; factors responsible for this discrepancy are explored. The charges derived are correlated closely with electronegativity differences and with dipole moments. They follow chemically sensible trends and have reasonable magnitudes. The partitioning methods used in the derivation can also be applied to the analysis of diffraction data for crystalline solids.

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

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.

The ' Variable Electronegativity ' Method. III. The Pyrrole Anion and Electronegativity Reversal

1959 ◽  
Vol 12 (3) ◽  
pp. 330 ◽  
Author(s):  
RD Brown ◽  
ML Heffernan
Keyword(s):  
Electron Density ◽  
Electron Distribution ◽  
Ionization Potentials ◽  
Alternative Methods ◽  
Electron Densities ◽  
Tertiary Nitrogen

The π-electron distribution in the pyrrole anion has been evaluated by the VESCF method using two alternative methods of estimating core attraction terms. The results indicate that the π-electron distribution around the conjugated system is very nearly uniform, supporting previous speculations that the relative attracting powers of tertiary nitrogen and carbon reverse when their π-electron densities exceed a certain value, suspected to be not too much greater than unity. The present calculations indicate that the critical π-electron density is around 1.2. The VESCF estimates of ionization potentials of the pyrrole anion are also reported.

Influence of a quark on molecular ionization potentials

1978 ◽  
Vol 18 (4) ◽  
pp. 1325-1326 ◽  
Author(s):  
J. Koller ◽  
B. Borštnik ◽  
A. Ažman
Keyword(s):  
Ionization Potentials ◽  
Molecular Ionization
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