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Abstract
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In this study, DFT, B3LYP/6-311++G(2d,2p) was used for discovering
the reactivity properties and doping of triclosan on C60 (ih) in
gas and water phases. Chemical structure (dipole momentum),
thermodynamic properties (Gibbs free energy, enthalpy, entropy and
thermal capacity), electronic parameters (σ, μ, ω, χ, and η), NBO, and
IR spectrum were calculated. According to the calculated HOMO and
LUMO energies, triclosan is stable and reactive. Triclosan has seven
active sites all of which are thermodynamically stable.
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