ChemInform Abstract: SEMIEMPIRICAL VERSUS AB INITIO CALCULATIONS OF MOLECULAR PROPERTIES. COMPARATIVE STUDY OF INTERATOMIC DISTANCES AND BOND IN SOME STRAINED MEDIUM SIZE HYDROCARBONS AS OBTAINED BY THE STO-3G, MINDO/3 AND IMOA METHODS

1980 ◽  
Vol 11 (33) ◽  
Author(s):  
Z. B. MAKSIC ◽  
K. KOVACEVIC ◽  
A. MOGUS
Keyword(s):  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Properties ◽  
Medium Size ◽  
Interatomic Distances

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.

scholarly journals Boltzmann equations and ab initio calculations: comparative study of cubic and wurtzite CdSe

SpringerPlus ◽  
2015 ◽  
Vol 4 (1) ◽  
Author(s):  
A. Abbassi ◽  
Z. Zarhri ◽  
Ch. Azahaf ◽  
H. Ez-Zahraouy ◽  
A. Benyoussef
Keyword(s):  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boltzmann Equations
Sign in / Sign up

Export Citation Format

Share Document