Where to bind in buckybowls? The dilemma of a metal ion

Abstract

An exhaustive computational study at the M05-2X/cc-pVDZ level which explores the binding possibilities of cations (Li(+), Na(+), K(+) and Cu(+)) to the concave and convex sides of the hub and rim rings of prototypical buckybowls, sumanene (C(21)H(12)) and corannulene (C(20)H(10)), has been carried out. Five distinct minima on the potential energy surface of sumanene and four on the potential energy surface of corannulene were identified. The complex where the metal ion binds to the convex side of the 6-membered rim ring is adjudged as the most stable complex for both the bowls considered. The cation-π interaction energies of buckybowls are compared with model systems such as benzene, cyclopentadiene, indene and coronene. Energy decomposition analysis has also been performed to delineate the contribution from various components contributing to the cation-π binding strength.

Self-assembly of tetrareduced corannulene with mixed Li–Rb clusters: dynamic transformations, unique structures and record7Li NMR shifts

“…11,13,15,18 These experimental observations are in line with multiple theoretical predictions. 11,19,20 …”

Impact of the Chirality and Curvature of Carbon Nanostructures on Their Interaction with Aromatics and Amino Acids

“…[10,33] To explore the effect of curvature, we considered both curved and the corresponding planar model systems. [10,33] To explore the effect of curvature, we considered both curved and the corresponding planar model systems.…”

“…One of the important applications of CNTs is in the area of targeted drug delivery. [6][7][8][9][10] Among the various existing noncovalent interactions, p-p stacking and cation-p interactions play an important role in carbon nanochemistry. To obtain fundamental and molecular-level understanding of the various applications of these carbonaceous materials, it is very important to understand the noncovalent interactions on their surfaces.…”

Electronic transport properties of selected carbon π-bowls with different size, curvature and solid state packing

“…Due to the complexity and size of organic molecular crystals, most theoretical studies up to date have only addressed the energetics of the interaction between isolated molecular bowls with various metal cations [23][24][25][26][27][28] or the energetics of small assemblies such as corannulene dimers [29][30][31][32] or p-bowl-fullerene binary systems [33][34][35]. Only recently, several studies have explored the optical and vibrational properties of corannulene-based crystals [14,16,36,37].…”