Gas-Phase Proton Affinity of Nitric Acid and Its Esters. A Mass Spectrometric and ab Initio Study on the Existence and the Relative Stability of Two Isomers of Protonated Ethyl Nitrate

1996 ◽  
Vol 100 (41) ◽  
pp. 16522-16529 ◽  
Author(s):  
Massimiliano Aschi ◽  
Fulvio Cacace ◽  
Giulia de Petris ◽  
Federico Pepi
Keyword(s):  
Nitric Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Proton Affinity ◽  
Relative Stability ◽  
Mass Spectrometric ◽  
Ab Initio Study

H2NO2+ ions in the gas phase: a mass spectrometric and post-SCF ab initio study

1991 ◽  
Vol 95 (24) ◽  
pp. 9782-9787 ◽  
Author(s):  
Giulia De Petris ◽  
Annito Di Marzio ◽  
Felice Grandinetti
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Mass Spectrometric ◽  
Ab Initio Study

Gas-phase ion chemistry of nitramide. A mass spectrometric and ab initio study of nitramide (H2N-NO2) and the H2N-NO2.+, [H2N-NO2]H+, and [HN-NO2]- ions

1993 ◽  
Vol 115 (26) ◽  
pp. 12398-12404 ◽  
Author(s):  
Marina Attina ◽  
Fulvio Cacace ◽  
Enrico Ciliberto ◽  
Giulia De Petris ◽  
Felice Grandinetti ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Mass Spectrometric ◽  
Ab Initio Study ◽  
Ion Chemistry ◽  
Gas Phase Ion Chemistry ◽  
Gas Phase Ion

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.

Gas phase conformational basicity of carvedilol Fragment B, 2(S)-1-(ethylamonium)propane-2-ol: An ab initio study on a protonophoretic of oxidative phosphorylation uncoupling

2003 ◽  
Vol 631 (1-3) ◽  
pp. 251-270 ◽  
Author(s):  
David R.P. Almeida ◽  
Donna M. Gasparro ◽  
Luca F. Pisterzi ◽  
Ladislaus L. Torday ◽  
Andras Varro ◽  
...  
Keyword(s):  
Oxidative Phosphorylation ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

Protonated nitric acid. Structure and relative stability of isomeric H2NO3+ ions in the gas phase

1990 ◽  
Vol 112 (3) ◽  
pp. 1014-1018 ◽  
Author(s):  
Fulvio Cacace ◽  
Marina Attina ◽  
Giulia De Petris ◽  
Maurizio Speranza
Keyword(s):  
Nitric Acid ◽  
Gas Phase ◽  
Relative Stability ◽  
Acid Structure
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