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

scholarly journals Vibrational spectra of aniline in gas phase: An ab-initio study

2010 ◽  
Vol 7 (2) ◽  
pp. 449-455
Author(s):  
S. D. S. Chauhan ◽  
A.K. Sharma ◽  
R. Kumar ◽  
D. Kulshreshtha ◽  
R. Gupta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Basis Set ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Hartree Fock ◽  
Modes Of Vibration ◽  
Experimental Findings

Vibrational frequencies of aniline in gas phase have been calculated and each of their modes of vibration assigned properly at RHF and DFT with 6-31G(d) basis set. In the present study, it has been observed that the 6-31G(d) basis set at both RHF and DFT levels of calculations provides better agreement to the experimental findings as compared to other basis sets. Simultaneously, Density functional theory is found to be superior to its counterpart Hartree Fock method.

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