TY - JOUR
T1 - Theoretical calculations of the thermal decomposition kinetics of several tert-nitroalkanes in the gas phase
AU - Serrano, Armando Jose
AU - Loroño Gonzalez, Marcos Antonio
AU - Cordova, Tania
AU - Chuchani, Gabriel
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2008/6/30
Y1 - 2008/6/30
N2 - The theoretical study of the gas-phase pyrolysis kinetics of several tert-nitroalkanes, 2-methyl-2-nitropropane, 2-methyl-2-nitrobutane, and 2, 3-dimethyl-2-nitrobutane, has been carried out at the MP2/6-31G(d), B3LYP/6-31G(d), B3PW91/6-31G(d), levels of theory. The nitroalkanes yield the corresponding alkene and HNO2 gas in a rate determining step. The B3PW91/6-31G(d) method was found to give a reasonable good agreement with the experimental kinetic and thermodynamic parameters. The elimination of these reactions suggest a concerted non-synchronous five-membered cyclic transition state type of mechanism.
AB - The theoretical study of the gas-phase pyrolysis kinetics of several tert-nitroalkanes, 2-methyl-2-nitropropane, 2-methyl-2-nitrobutane, and 2, 3-dimethyl-2-nitrobutane, has been carried out at the MP2/6-31G(d), B3LYP/6-31G(d), B3PW91/6-31G(d), levels of theory. The nitroalkanes yield the corresponding alkene and HNO2 gas in a rate determining step. The B3PW91/6-31G(d) method was found to give a reasonable good agreement with the experimental kinetic and thermodynamic parameters. The elimination of these reactions suggest a concerted non-synchronous five-membered cyclic transition state type of mechanism.
KW - 2,3-Dimethyl-2-nitrobutane
KW - 2-Methyl-2-nitrobutane
KW - 2-Methyl-2-nitropropne
KW - B3PW91/6-31G(d)
KW - Calculations
KW - DFT B3LYP/6-31G(d)
KW - Gas-phase decomposition
KW - Mechanism
KW - MP2/6-31G(d)
KW - Pyrolysis
UR - http://www.scopus.com/inward/record.url?scp=43949147210&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2008.03.001
DO - 10.1016/j.theochem.2008.03.001
M3 - Artículo
AN - SCOPUS:43949147210
SN - 0166-1280
VL - 859
SP - 69
EP - 72
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -