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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
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
ELECTRON DELOCALIZATION, MOLECULAR MAGNETIC-PROPERTIES, INDEPENDENT CHEMICAL-SHIFTS, INDEXES, CURRENT PATTERNS, SHIELDING TENSORS, CONJUGATED HYDROCARBONS, CONTINUOUS TRANSFORMATION, AROMATIC-HYDROCARBONS, CURRENT-DENSITY MAPS
journal title
JOURNAL OF PHYSICAL CHEMISTRY A
J. Phys. Chem. A
volume
115
issue
45
pages
12493 - 12502
Web of Science type
Article
Web of Science id
000296685500008
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
2.946 (2011)
JCR rank
8/32 (2011)
JCR quartile
2 (2011)
ISSN
1089-5639
DOI
10.1021/jp2020947
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
1967622
handle
http://hdl.handle.net/1854/LU-1967622
date created
2011-12-15 09:57:11
date last changed
2018-01-29 12:13:00
@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},
}

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.