Mössbauer study and molecular orbital calculations on some bimetallic derivatives of ferrocene and ferricinium

1993 ◽  
Vol 77 (1) ◽  
pp. 51-66 ◽  
Author(s):  
Hamid Rabah ◽  
Jacques Guillin ◽  
Annie Cereze-Ducouret ◽  
Jean-Marc Greneche ◽  
Daniel Talham ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Mössbauer Study ◽  
Derivatives Of

Molecular orbital calculations for dialuminum and disilicon hydrides and related systems

1985 ◽  
Vol 63 (1) ◽  
pp. 71-76 ◽  
Author(s):  
N. Colin Baird
Keyword(s):  
Molecular Orbital ◽  
Electron Correlation ◽  
Surface Structures ◽  
Molecular Orbital Calculations ◽  
Mo Calculations ◽  
Mndo Calculations ◽  
Derivatives Of

Abinitio MO calculations for Si2H2 are reviewed and discussed in qualitative terms. New calculations are reported, by MNDO for Si2H2 and Si2H4, and using both MNDO and abinitio methods (including electron correlation at the MP2 level) for various possible structures for Al2H2 (3). As with the analogous silicon dihydride, a dibridged structure 3a is found to be superior to classical structures 3b, 3c, and 3d. MNDO calculations for derivatives of Al2H2 are reported. Finally, some implications of the calculations for the surface structures of partially-hydrogenated elemental aluminum and silicon are discussed.

The Photoelectron Spectra of the N-Chloro and N-Bromo Derivatives of Dimethylamine

1979 ◽  
Vol 32 (4) ◽  
pp. 719 ◽  
Author(s):  
F Carnovale ◽  
T Gan ◽  
JB Peel
Keyword(s):  
Energy Range ◽  
Molecular Orbital ◽  
Ionization Energy ◽  
Lone Pair ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Ionization Energies ◽  
Resonance Effects ◽  
Derivatives Of ◽  
Lone Pair Interactions

The He I and He II spectra obtained for chlorodimethylamine (CH3)2NCl, and bromodimethylamine (CH3)2NBr, complete the study of the N-chloro and N-bromo derivatives of the small amines. The valence photoelectron spectra are interpreted with the aid of SPINDO molecular orbital calculations. Trends in the observed ionization energies for both series of small halo amines are described in terms of variations in inductive and resonance effects, the latter particularly concerning the nN/nx lone-pair interactions observed in the low ionization energy range.

Molecular structures and ab initio molecular orbital calculations of the optically active derivatives of 1-aminocyclopropane-1-carboxylic acid

2003 ◽  
Vol 655 (2) ◽  
pp. 229-241 ◽  
Author(s):  
Zoran Džolić ◽  
Mario Cetina ◽  
Damir Kovaček ◽  
Antonija Hergold-Brundić ◽  
Draginja Mrvoš-Sermek ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Optically Active ◽  
Molecular Structures ◽  
Molecular Orbital Calculations ◽  
Derivatives Of

Molecular orbital calculations of binuclear systems of Fe, Co and Ni derivatives of pentalene, s-indacene and as-indacene

1997 ◽  
Vol 390 (1-3) ◽  
pp. 199-208 ◽  
Author(s):  
M.T. Garland ◽  
J-Y. Saillard ◽  
I. Chávez ◽  
B. Oëlckers ◽  
J-M. Manríquez
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Derivatives Of
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