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Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van Damme (UGent) , Guillaume Acke (UGent) , Remco Havenith (UGent) and Patrick Bultinck (UGent)
(2016) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 18(17). p.11746-11755
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Abstract
Aromatic compounds are characterised by the presence of a ring current when in a magnetic field. As a consequence, current density maps are used to assess (the degree of) aromaticity of a compound. However, often a more discrete set of so-called Nucleus Independent Chemical Shift (NICS) values is used that is derived from the current density. It is shown here that there is no simple one-to-one relationship that allows reconstructing current density maps from only NICS-values. NICS values should therefore not be used as aromaticity indices without analysis of the ab initio computed current density map.
Keywords
POLYCYCLIC AROMATIC-HYDROCARBONS, CONSISTENT PERTURBATION-THEORY, AB-INITIO CALCULATION, RING CURRENTS, ELECTRON DELOCALIZATION, LOCAL AROMATICITY, 6-MEMBERED HETEROCYCLES, MAGNETIC AROMATICITY, QUANTITATIVE CONCEPT, RESPONSE PROPERTIES

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Citation

Please use this url to cite or link to this publication:

Chicago
Van Damme, Sofie, Guillaume Acke, Remco Havenith, and Patrick Bultinck. 2016. “Can the Current Density Map Topology Be Extracted from the Nucleus Independent Chemical Shifts?” Physical Chemistry Chemical Physics 18 (17): 11746–11755.
APA
Van Damme, Sofie, Acke, G., Havenith, R., & Bultinck, P. (2016). Can the current density map topology be extracted from the nucleus independent chemical shifts? PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(17), 11746–11755.
Vancouver
1.
Van Damme S, Acke G, Havenith R, Bultinck P. Can the current density map topology be extracted from the nucleus independent chemical shifts? PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2016;18(17):11746–55.
MLA
Van Damme, Sofie, Guillaume Acke, Remco Havenith, et al. “Can the Current Density Map Topology Be Extracted from the Nucleus Independent Chemical Shifts?” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17 (2016): 11746–11755. Print.
@article{7243004,
  abstract     = {Aromatic compounds are characterised by the presence of a ring current when in a magnetic field. As a consequence, current density maps are used to assess (the degree of) aromaticity of a compound. However, often a more discrete set of so-called Nucleus Independent Chemical Shift (NICS) values is used that is derived from the current density. It is shown here that there is no simple one-to-one relationship that allows reconstructing current density maps from only NICS-values. NICS values should therefore not be used as aromaticity indices without analysis of the ab initio computed current density map.},
  author       = {Van Damme, Sofie and Acke, Guillaume and Havenith, Remco and Bultinck, Patrick},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  language     = {eng},
  number       = {17},
  pages        = {11746--11755},
  title        = {Can the current density map topology be extracted from the nucleus independent chemical shifts?},
  url          = {http://dx.doi.org/10.1039/c5cp07170d},
  volume       = {18},
  year         = {2016},
}

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