Theoretical investigation into competing unimolecular reactions encountered in the pyrolysis of acetamide.
J Phys Chem A
; 115(48): 14092-9, 2011 Dec 08.
Article
in En
| MEDLINE
| ID: mdl-22026587
ABSTRACT
Motivated by the necessity to understand the pyrolysis of alkylated amines, unimolecular decomposition of acetamide is investigated herein as a model compound. Standard heats of formation, entropies, and heat capacities, are calculated for all products and transition structures using several accurate theoretical levels. The potential energy surface is mapped out for all possible channels encountered in the pyrolysis of acetamide. The formation of acetamedic acid and 1-aminoethenol and their subsequent decomposition pathways are found to afford the two most energetically favored pathways. However, RRKM analysis shows that the fate of acetamedic acid and 1-aminoethenol at all temperatures and pressures is to reisomerize to the parent acetamide. 1-Aminoethenol, in particular, is predicted to be a long-lived species enabling its participation in bimolecular reactions that lead to the formation of the major experimental products. Results presented herein reflect the importance of bimolecular reactions involving acetamide and 1-aminoethenol in building a robust model for the pyrolysis of N-alkylated amides.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Models, Molecular
/
Chemistry, Organic
/
Gases
/
Acetamides
Type of study:
Prognostic_studies
Language:
En
Journal:
J Phys Chem A
Journal subject:
QUIMICA
Year:
2011
Document type:
Article
Affiliation country:
Jordan
Publication country:
EEUU
/
ESTADOS UNIDOS
/
ESTADOS UNIDOS DA AMERICA
/
EUA
/
UNITED STATES
/
UNITED STATES OF AMERICA
/
US
/
USA