Electronic structures of electron donor-acceptor complexes: results from ultraviolet photoelectron spectroscopy and molecular orbital calculations

1989 ◽  
Vol 200 ◽  
pp. 339-352 ◽  
Author(s):  
T. Pradeep ◽  
C.N.R. Rao
Keyword(s):  
Molecular Orbital ◽  
Electron Donor ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Molecular Orbital Calculations ◽  
Donor Acceptor

Structure électronique et réactivité des pyridyl-isothiocyanates. Étude quantique et photoélectronique

1986 ◽  
Vol 64 (8) ◽  
pp. 1467-1473 ◽  
Author(s):  
C. Guimon ◽  
G. Pfister-Guillouzo ◽  
D. Ilavsky ◽  
M. Marchalin ◽  
A. Martvon
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Molecular Orbital Calculations ◽  
Frontier Orbitals ◽  
Secondary Interactions ◽  
Made In ◽  
Structure Electronique

On the basis of molecular orbital calculations made in association with ultraviolet photoélectron spectroscopy (ups), it is demonstrated that the regioselectivity of the cycloadditions of pyridyl-2-isothiocyanate with 1,3-dipoles is directed by frontier orbitals. The different cycloadditions (4 + 2, 2 + 3, 2 + 2) vary with the overlap of these orbitals and this shows the importance of secondary interactions, namely the localization of the orbitals on the atoms adjacent to the bonds that are formed during the addition.

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 The Electronic Structures of Redox Behavours of Electron Donor-Acceptor Compounds

1993 ◽  
Vol 9 (03) ◽  
pp. 331-335
Author(s):  
Guo Chun-Xiao ◽  
◽  
Jiang Yue-Shun ◽  
Zhang Dong
Keyword(s):  
Electron Donor ◽  
Electronic Structures ◽  
Donor Acceptor
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