Abstract
The molecular fundamentals of 21 naphthalene derivatives were investigated, calculated and evaluated, and their ideal gas thermodynamic properties were calculated, for the sake of simulating the combustion properties of diesel fuel. Ten of these species are stable molecules and 11 are radicals. The molecular fundamentals are calculated using Gaussian 94 ab initio and MOPAC 6 semiempirical programs. The results can be used to estimate the MOPAC performance with polyaromatic species.
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