On the multiple-minima problem in the conformational analysis of molecules: deformation of the potential energy hypersurface by the diffusion equation method

1989 ◽  
Vol 93 (8) ◽  
pp. 3339-3346 ◽  
Author(s):  
Lucjan Piela ◽  
Jaroslaw Kostrowicki ◽  
Harold A. Scheraga
Keyword(s):  
Diffusion Equation ◽  
Potential Energy ◽  
Conformational Analysis ◽  
Equation Method ◽  
Multiple Minima ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface

scholarly journals Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations

2009 ◽  
Vol 131 (14) ◽  
pp. 144309 ◽  
Author(s):  
Adrián Varela-Álvarez ◽  
V. M. Rayón ◽  
P. Redondo ◽  
C. Barrientos ◽  
José A. Sordo
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface

A theoretical approach to the acid-catalyzed hydration of the carbonyl group: the case of formaldehyde

1991 ◽  
Vol 69 (9) ◽  
pp. 1376-1387 ◽  
Author(s):  
Daniel Peeters ◽  
Georges Leroy
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Water Molecules ◽  
Hydration Reaction ◽  
Second Derivatives ◽  
Hydrated Proton ◽  
Energy Reaction ◽  
Derivatives Of ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface

The analysis of the hydration of formaldehyde in the presence of a hydrated proton was performed. Molecular quantum chemistry methods were used to explore the potential energy hypersurface. Calculations were performed at RHF-4-31G level. The structures were obtained through the use of first and second derivatives of the potential energy hypersurface thereby guaranteeing the nature of the extremum. The incidence of one or two water molecules on the reaction is discussed. It has been found that a low energy reaction path exists when the hydration process is catalyzed by a proton and two water molecules. The reaction mechanism rests on successive addition/elimination processes and reveals the respective roles of the oxygen lone pairs and of the C=O double bond upon the mechanism. Key words: ab initio calculations, carbonyl reactivity, acid catalysis, hydration, reaction mechanism.

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