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Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity
(Elsevier, 2015)
The equilibrium geometries, relative energies, IR and Raman spectra, vertical ionization potentials (IP), vertical electron affinities (EA), dipole moments (mu), electronic dipole polarizabilities (alpha), and molecular ...
Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity
(Elsevier, 2016)
In this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative ...