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Ring currents in polycyclic sodium clusters

Slavko Radenkovic (UGent) and Patrick Bultinck (UGent)
(2011) JOURNAL OF PHYSICAL CHEMISTRY A. 115(45). p.12493-12502
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
In the recent work by Khatua et al. (Khatua, S.; Roy, D. R.; Bultinck, P.; Bhattacharjee, M.; Chattaraj, P. K. Phys. Chem. Chem. Phys. 2008, 10, 2461-2474) the synthesis and structure of a fac-trioxo molybdenum metalloligand and its sodium complex containing 1D hexagonal chains of sodium ions was reported. In the same paper, the aromaticity of hexagonal Na clusters was quantified by means of the nucleus-independent chemical shift and electronic multicenter indices. It was shown that the aromaticity of hexagonal Na-clusters is of the same order as the aromaticity of analogous benzenoid hydrocarbons. In the present study current density maps are used to rationalize the aromaticity of polycyclic Na clusters. It is shown that although polycyclic Na systems sustain a diatropic ring current, the induced current density is several times weaker than in analogous benzenoid hydrocarbons. A detailed analysis indicates that the current density in hexagonal Na systems is almost completely determined by four HOMO sigma electrons.
Keywords
ELECTRON DELOCALIZATION, MOLECULAR MAGNETIC-PROPERTIES, INDEPENDENT CHEMICAL-SHIFTS, INDEXES, CURRENT PATTERNS, SHIELDING TENSORS, CONJUGATED HYDROCARBONS, CONTINUOUS TRANSFORMATION, AROMATIC-HYDROCARBONS, CURRENT-DENSITY MAPS

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Citation

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Chicago
Radenkovic, Slavko, and Patrick Bultinck. 2011. “Ring Currents in Polycyclic Sodium Clusters.” Journal of Physical Chemistry A 115 (45): 12493–12502.
APA
Radenkovic, S., & Bultinck, P. (2011). Ring currents in polycyclic sodium clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 115(45), 12493–12502.
Vancouver
1.
Radenkovic S, Bultinck P. Ring currents in polycyclic sodium clusters. JOURNAL OF PHYSICAL CHEMISTRY A. 2011;115(45):12493–502.
MLA
Radenkovic, Slavko, and Patrick Bultinck. “Ring Currents in Polycyclic Sodium Clusters.” JOURNAL OF PHYSICAL CHEMISTRY A 115.45 (2011): 12493–12502. Print.
@article{1967622,
  abstract     = {In the recent work by Khatua et al. (Khatua, S.; Roy, D. R.; Bultinck, P.; Bhattacharjee, M.; Chattaraj, P. K. Phys. Chem. Chem. Phys. 2008, 10, 2461-2474) the synthesis and structure of a fac-trioxo molybdenum metalloligand and its sodium complex containing 1D hexagonal chains of sodium ions was reported. In the same paper, the aromaticity of hexagonal Na clusters was quantified by means of the nucleus-independent chemical shift and electronic multicenter indices. It was shown that the aromaticity of hexagonal Na-clusters is of the same order as the aromaticity of analogous benzenoid hydrocarbons. In the present study current density maps are used to rationalize the aromaticity of polycyclic Na clusters. It is shown that although polycyclic Na systems sustain a diatropic ring current, the induced current density is several times weaker than in analogous benzenoid hydrocarbons. A detailed analysis indicates that the current density in hexagonal Na systems is almost completely determined by four HOMO sigma electrons.},
  author       = {Radenkovic, Slavko and Bultinck, Patrick},
  issn         = {1089-5639},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY A},
  keyword      = {ELECTRON DELOCALIZATION,MOLECULAR MAGNETIC-PROPERTIES,INDEPENDENT CHEMICAL-SHIFTS,INDEXES,CURRENT PATTERNS,SHIELDING TENSORS,CONJUGATED HYDROCARBONS,CONTINUOUS TRANSFORMATION,AROMATIC-HYDROCARBONS,CURRENT-DENSITY MAPS},
  language     = {eng},
  number       = {45},
  pages        = {12493--12502},
  title        = {Ring currents in polycyclic sodium clusters},
  url          = {http://dx.doi.org/10.1021/jp2020947},
  volume       = {115},
  year         = {2011},
}

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