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

文献情報

出版日 2012-01-25

DOI 10.1039/C2CP22087C

インパクトファクター 3.676

著者

Hidehiro Sakurai, V. Subramanian, G. Narahari Sastry

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要旨

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 (C21H12) and corannulene (C20H10), 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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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

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Physical Chemistry Chemical Physics

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