A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

23 December 2019, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., Science, 365, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

Keywords

chemical bond
electron delocalization
aromaticity
weak interaction
pi-pi stacking
ab-initio molecular dynamics
IR spectrum
Raman spectrum
UV-Vis spectrum
excited state
electron localization function
localized molecular orbital
bond order
atoms-in-molecules
Multiwfn
wavefunction analysis
induced ring current
electrostatic potential
average local ionization energy
hyperpolarizability
ionization energy
electron affinity

Supplementary materials

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MD 298.15K vertical view
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MD 298.15K side view
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Induced ring current
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Supplemental material
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