Ab initio calculations of transition-metal organometallics: structure and molecular properties

1991 ◽  
Vol 91 (5) ◽  
pp. 743-766 ◽  
Author(s):  
Alain. Veillard
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Properties

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.

Ion pairing in transition-metal carbonylates modeled by ab initio calculations on BH2COMa (Ma = lithium, sodium)

1987 ◽  
Vol 109 (16) ◽  
pp. 4890-4894 ◽  
Author(s):  
Keith H. Pannell ◽  
Krishan S. Raghuveer ◽  
Janet E. DelBene ◽  
Francis Nathan
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ion Pairing
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