Properties of Reaction Intermediates from Unzipping Nanotubes via the Diketone Formation: A Computational Study

Table 1

Relative energy between spin-polarized and spin-unpolarized solutions of 𝑁_op diketone-attached nanotubes.

	𝑁op^a
Δ𝐸state^b	2	3	4	5	6	7
	0.0	−4.2	−6.2	−1.8	−3.0	−2.7

^a𝑁_op: the number of diketone groups binding to the (5,5) nanotube.
^bΔ𝐸_state (kcal/mol): energy differences between spin-polarized and spin-unpolarized states of an 𝑁_op-diketone-attached nanotube (𝐸_polarized−𝐸_unpolarized). Negative values indicate that a spin-polarized state is stable relative to a spin-unpolarized state.