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Aromaticity in all-metal annular systems: the counter-ion effect

(2011) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 13(33). p.14865-14878
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
The effect of counterions on the bonding, stability and aromaticity of trigonal dianion metal clusters has been analyzed through the behavior of various conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift calculated at different levels of theory, comprising one-determinant approaches and beyond (QCISD, CASSCF(8,8) and NEVPT2), for a proper benchmarking. Although several important insights into the counter-ion effects are obtained, much needs to be done in order to have a transparent idea therein.
Keywords
TEMPORARY ANIONS, RING-CURRENT, MINIMUM POLARIZABILITY, MG-3(2-) DIANIONS, BOND-STRETCH ISOMERISM, ELECTROPHILICITY INDEX, MULTIPLY-CHARGED ANIONS, INDEPENDENT CHEMICAL-SHIFTS, ELECTRONIC-STRUCTURE PRINCIPLES, MULTIREFERENCE PERTURBATION-THEORY

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Chicago
Chakraborty, Arindam, Santanab Giri, Soma Duley, Anakuthi Anoop, Patrick Bultinck, and Pratim K Chattaraj. 2011. “Aromaticity in All-metal Annular Systems: The Counter-ion Effect.” Physical Chemistry Chemical Physics 13 (33): 14865–14878.
APA
Chakraborty, A., Giri, S., Duley, S., Anoop, A., Bultinck, P., & Chattaraj, P. K. (2011). Aromaticity in all-metal annular systems: the counter-ion effect. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(33), 14865–14878.
Vancouver
1.
Chakraborty A, Giri S, Duley S, Anoop A, Bultinck P, Chattaraj PK. Aromaticity in all-metal annular systems: the counter-ion effect. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2011;13(33):14865–78.
MLA
Chakraborty, Arindam, Santanab Giri, Soma Duley, et al. “Aromaticity in All-metal Annular Systems: The Counter-ion Effect.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.33 (2011): 14865–14878. Print.
@article{1907365,
  abstract     = {The effect of counterions on the bonding, stability and aromaticity of trigonal dianion metal clusters has been analyzed through the behavior of various conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift calculated at different levels of theory, comprising one-determinant approaches and beyond (QCISD, CASSCF(8,8) and NEVPT2), for a proper benchmarking. Although several important insights into the counter-ion effects are obtained, much needs to be done in order to have a transparent idea therein.},
  author       = {Chakraborty, Arindam and Giri, Santanab and Duley, Soma and Anoop, Anakuthi and Bultinck, Patrick and Chattaraj, Pratim K},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keyword      = {TEMPORARY ANIONS,RING-CURRENT,MINIMUM POLARIZABILITY,MG-3(2-) DIANIONS,BOND-STRETCH ISOMERISM,ELECTROPHILICITY INDEX,MULTIPLY-CHARGED ANIONS,INDEPENDENT CHEMICAL-SHIFTS,ELECTRONIC-STRUCTURE PRINCIPLES,MULTIREFERENCE PERTURBATION-THEORY},
  language     = {eng},
  number       = {33},
  pages        = {14865--14878},
  title        = {Aromaticity in all-metal annular systems: the counter-ion effect},
  url          = {http://dx.doi.org/10.1039/c1cp21430f},
  volume       = {13},
  year         = {2011},
}

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