ChemInform Abstract: THE ELECTRONIC STRUCTURE OF AROMATIC MOLECULES- AB INITIO MOLECULAR ORBITAL STUDIES AND PHOTOELECTRON SPECTRA FOR THE AZA-DERIVATIVES OF INDOLE, BENZOFURAN AND BENZOTHIOPHENE

1978 ◽  
Vol 9 (21) ◽  
Author(s):  
M. H. PALMER ◽  
S. M. F. KENNEDY
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Aromatic Molecules ◽  
Derivatives Of

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.

Sign in / Sign up

Export Citation Format

Share Document