Relative stability of keto-enol tautomers in 5,6-substituted uracils: Ab initio, DFT and PCM study

2013 ◽  
Vol 1023 ◽  
pp. 38-45 ◽  
Author(s):  
Timur Lukmanov ◽  
Sergey P. Ivanov ◽  
Edward M. Khamitov ◽  
Sergey L. Khursan
Keyword(s):  
Ab Initio ◽  
Relative Stability ◽  
Substituted Uracils ◽  
Ab Initio Dft

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

scholarly journals Ab initio DFT study of ideal shear strength of polytypes of silicon carbide

2008 ◽  
Vol 40 (1) ◽  
pp. 2-6 ◽  
Author(s):  
Y. Umeno ◽  
Y. Kinoshita ◽  
T. Kitamura
Keyword(s):  
Silicon Carbide ◽  
Shear Strength ◽  
Ab Initio ◽  
Dft Study ◽  
Ab Initio Dft

Homopairing Possibilities of the DNA Bases Cytosine and Guanine:  An ab Initio DFT Study

2005 ◽  
Vol 109 (46) ◽  
pp. 22045-22052 ◽  
Author(s):  
R. E. A. Kelly ◽  
Y. J. Lee ◽  
L. N. Kantorovich
Keyword(s):  
Ab Initio ◽  
Dna Bases ◽  
Dft Study ◽  
Ab Initio Dft

Experimental deduction of In/Si(111) 2D phase diagram and ab initio DFT modeling of 2√3 phase

2009 ◽  
Vol 256 (2) ◽  
pp. 348-352 ◽  
Author(s):  
K. Jithesh ◽  
Govind ◽  
U.V. Waghmare ◽  
S.M. Shivaprasad
Keyword(s):  
Phase Diagram ◽  
Ab Initio ◽  
Dft Modeling ◽  
Ab Initio Dft
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