Document Detail

Gas phase basicities of polyfunctional molecules. Part 3: Amino acids.
MedLine Citation:
PMID:  22611554     Owner:  NLM     Status:  In-Process    
The present article is the third part of a general overview of the gas-phase protonation thermochemistry of polyfunctional molecules (first part: Mass Spectrom. Rev., 2007, 26:775-835, second part: Mass Spectrom. Rev., 2011, in press). This review is devoted to the 20 proteinogenic amino acids and is divided in two parts. In the first one, the experimental data obtained during the last 30 years using the equilibrium, thermokinetic and kinetic methods are presented. A general re-assignment of the values originating from these various experiments has been done on the basis of the commonly accepted Hunter & Lias 1998 gas-phase basicity scale in order to provide an homogeneous set of data. In the second part, theoretical investigations on gaseous neutral and protonated amino acids are reviewed. Conformational landscapes of both types of species were examined in order to provide theoretical protonation thermochemistry based on the truly identified most stable conformers. Proton affinities computed at the presently highest levels of theory (i.e. composite methods such as Gn procedures) are presented. Estimates of thermochemical parameters calculated using a Boltzmann distribution of conformers at 298K are also included. Finally, comparison between experiment and theory is discussed and a set of evaluated proton affinities, gas-phase basicities and protonation entropies is proposed.
Guy Bouchoux
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Mass spectrometry reviews     Volume:  31     ISSN:  1098-2787     ISO Abbreviation:  Mass Spectrom Rev     Publication Date:    2012 May-Jun
Date Detail:
Created Date:  2012-05-18     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8219702     Medline TA:  Mass Spectrom Rev     Country:  United States    
Other Details:
Languages:  eng     Pagination:  391-435     Citation Subset:  IM    
Copyright Information:
© 2011 Wiley Periodicals, Inc.
Département de Chimie, Laboratoire des Mécanismes Réactionnels, Ecole Polytechnique, 91120 Palaiseau, France.
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