Schematic representation of θ used in Table VI for Phe, Tyr, Trp, and benzene [(a–d), respectively], using the QM predicted equilibrium structures for illustration.
Investigated configurations of model aromatic complexes. For benzene dimer (left), four configurations are considered: parallel-displaced C 2h (PD), T-shaped tilted C s (TT), sandwich D 6h (S), and T-shaped C 2v (T). For indole-benzene complex (right), two configurations are considered: parallel-displaced (flat) and T-shaped (edge).
Initial arrangements of the system (side view), using the tryptophan analogue for illustration. Left and right panels show “flat” and “edge” configurations, with the aromatic rings parallel and perpendicular to the carbon nanotube (CNT) surface, respectively. The CNT used here is a hydrogen-terminated (5,5) armchair nanotube.
Mapping the interaction energy landscapes for aromatic molecule-CNT complexes with molecular mechanical (MM) calculations, using tryptophan analogue with “flat” configuration and AMBER force field for illustration. (a) Schematic representation of three reaction coordinates used for mapping interaction energy landscapes, d, ϕ, and ψ, where d is the ring-CNT distance, and ϕ and ψ are the angles of aromatic ring rotating along the surface normal and CNT axis, respectively. (b–d) Interaction energy (in kcal/mol) landscapes with three different pairs of reaction coordinates (d, ϕ), (d, ψ), and (ϕ, ψ), respectively. For each landscape, the third reaction coordinate is kept at the optimal position of the final equilibrium structure.
Snapshots of the equilibrium structures predicted by different methods for Phe, Tyr, Trp, and benzene [(a–d), respectively] for “flat” configuration, shown in top view.
Comparison of interaction energies (kcal/mol) of benzene dimer (A) and benzene-indole complex (B) obtained by different quantum mechanical (QM) methods.
Comparison of equilibrium distances (Å) of benzene dimer obtained by different methods.a
Comparison of QM and MM calculated interaction energies (kcal/mol) of binding for aromatic molecules.a
Comparison of QM and MM calculated interaction energies (in kcal/mol) between aromatic molecules and CNTs based on the equilibrium structures predicted by QM calculations.a
Maximal induced charges on atoms of CNT and induction energies due to aromatic molecules-CNT binding.a
Geometrical parameters of equilibrium binding structures for “flat” configuration.a
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