Gas-phase hydrolysis of protonated oxirane. Ab initio and semiempirical molecular orbital calculations

1987 ◽  
Vol 109 (5) ◽  
pp. 1325-1331 ◽  
Author(s):  
George P. Ford ◽  
Christopher T. Smith
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Hydrolysis Of ◽  
Semiempirical Molecular Orbital

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 Rate limiting P-O(5') bond cleavage of RNA fragment: ab initio molecular orbital calculations on the base-catalyzed hydrolysis of phosphate

1991 ◽  
Vol 19 (10) ◽  
pp. 2747-2753 ◽  
Author(s):  
K. Taira ◽  
T. Uchimaru ◽  
K. Tanabe ◽  
M. Uebayasi ◽  
S. Nishikawa
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Bond Cleavage ◽  
Molecular Orbital Calculations ◽  
Rate Limiting ◽  
Hydrolysis Of

Molecular structure of phenylsilane: a study by gas-phase electron diffraction and ab initio molecular orbital calculations

1998 ◽  
Vol 560 (1-2) ◽  
pp. 183-190 ◽  
Author(s):  
Gustavo Portalone ◽  
Fabio Ramondo ◽  
Aldo Domenicano ◽  
István Hargittai
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Gas Phase Electron Diffraction

scholarly journals The Molecular Structure of Tetrakis(neopentyl)chromium, Cr(CH2CMe3)4, Determined by Gas-Phase Electron Diffraction. Ab Initio Molecular Orbital Calculations on CrMe4 and CrF4.

1991 ◽  
Vol 45 ◽  
pp. 955-957 ◽  
Author(s):  
Arne Haaland ◽  
Kristin Rypdal ◽  
Hans V. Volden ◽  
Richard A. Andersen ◽  
Rolf Willestofte Berg ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Gas Phase Electron Diffraction
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