TY - JOUR
T1 - A computational study on the decomposition of NH4ClO4
T2 - Comparison of the gas-phase and condensed-phase results
AU - Zhu, R. S.
AU - Lin, Ming-Chang
PY - 2006/11/24
Y1 - 2006/11/24
N2 - The decomposition of NH4ClO4 (AP) in both gaseous and condensed phases has been studied at the CCSD(T)/6-311 + G(3df,2p)//B3LYP/6-311 + G(3df,2p) level. Formation of NH3 + HClO3 is the main channel in the gas phase with 14.2 kcal/mol enthalpy change. In solution, the enthalpy change for this channel is 29.5 kcal/mol, which is close to the sublimation activation energy, ∼30 kcal/mol in crystalline AP. Formation of H3N-HO +ClO3 has higher enthalpy changes, 56.3 kcal/mol and 77.1 kcal/mol in the gas phase and in solution, respectively. Strong solvent effects may exist in the AP decomposition reaction.
AB - The decomposition of NH4ClO4 (AP) in both gaseous and condensed phases has been studied at the CCSD(T)/6-311 + G(3df,2p)//B3LYP/6-311 + G(3df,2p) level. Formation of NH3 + HClO3 is the main channel in the gas phase with 14.2 kcal/mol enthalpy change. In solution, the enthalpy change for this channel is 29.5 kcal/mol, which is close to the sublimation activation energy, ∼30 kcal/mol in crystalline AP. Formation of H3N-HO +ClO3 has higher enthalpy changes, 56.3 kcal/mol and 77.1 kcal/mol in the gas phase and in solution, respectively. Strong solvent effects may exist in the AP decomposition reaction.
UR - http://www.scopus.com/inward/record.url?scp=33750619860&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.10.007
DO - 10.1016/j.cplett.2006.10.007
M3 - Article
AN - SCOPUS:33750619860
SN - 0009-2614
VL - 431
SP - 272
EP - 277
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -