Formation of Hexamethylenetetramine (HMT) from HCHO and NH3 – Relevance to Prebiotic Chemistry and B3LYP Consideration
| Autor: | Nick Serpone, Armando Buttafava, Simone Lazzaroni, Antonella Profumo, Alberto Zeffiro, Daniele Merli, Daniele Dondi |
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| Rok vydání: | 2015 |
| Předmět: |
Reaction mechanism
Evolution Chemical 010308 nuclear & particles physics Chemistry Origin of Life Formaldehyde Nanotechnology General Medicine 01 natural sciences Prebiotic chemistry chemistry.chemical_compound Models Chemical Ammonia Space and Planetary Science Computational chemistry 0103 physical sciences Quantum Theory Thermodynamics Free energies Hexamethylenetetramine Methenamine 010303 astronomy & astrophysics Ecology Evolution Behavior and Systematics |
| Zdroj: | Origins of Life and Evolution of Biospheres. 46:223-231 |
| ISSN: | 1573-0875 0169-6149 |
| Popis: | Despite its importance in the prebiotic and biochemical fields, a complete theoretical study of the formation of hexamethylenetetramine (HMT) starting from its precursors ammonia and formaldehyde has not received due considerations in the literature with regard to the thermodynamic feasibility of many of the mechanistically proposed intermediates in its formation. Most of the studies in this area have been mostly concerned with the initial steps of the reaction between formaldehyde and ammonia, while poor attention is dedicated to successive steps. In this article, different results from published literature were critically considered and the most probable hypothesis regarding the mechanism of HMT formation is discussed on the basis of B3LYP calculations of free energies. |
| Databáze: | OpenAIRE |
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