Design of New Complexes of Inorganic Salts Based on Lithium and Magnesium Hydroxides and Carbonates for Usage as Propellants and Flame Retardants.
We study the structure and electronic properties of new moieties of Li- and Mg-based hydroxides and carbonates. DFT calculations at the B3LYP/6-311++G(2d,p) level show superhalogen behavior for the Li(OH)2, Mg(OH)3, Li(HCO3)2and Mg(HCO3)2clusters, which have adiabatic electron affinity 3.19, 3.89, 5.24, and 4.64 eV, respectively. Superalkali behavior has been identified for the Li2(OH), Li4(OH)3, Li2HCO3, and Li4(HCO3)3clusters, which have vertical ionization potential 4.65, 3.89, 4.48, 5.08, and 4.27 eV, respectively. Calculated fragmentation energies along selected channels indicate that some of these molecules possess believable propensity as oxidizers for usage as propellants and fire suppressors.
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania , 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, United States.
C
C
Paduani
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania , 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, United States.
Andrew M
AM
Rappe