Substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of m -G-C6 H4 OFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 SFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

2015 ◽  
Vol 29 (4) ◽  
pp. 172-184 ◽  
Author(s):  
Qing Zeng ◽  
Zucheng Li ◽  
Yi-Bo Wang ◽  
Huaqiang Zhai ◽  
Ou Tao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Substituent Effects ◽  
Bond Energies ◽  
Functional Theory ◽  
Hartree Fock

Hartree–Fock and density functional theory studies on tautomerism of 5,5′-diisopropyl-3,3′-bipyrazole in gas phase and solution

2013 ◽  
Vol 588 ◽  
pp. 208-214 ◽  
Author(s):  
Ibrahim Bouabdallah ◽  
Mahmoud Rahal ◽  
Tarik Harit ◽  
Abdeslam El Hajbi ◽  
Fouad Malek ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Functional Theory ◽  
Hartree Fock
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