• Title of article

    Ipsocentric and allocentric methods of mapping induced current density

  • Author/Authors

    Soncini، نويسنده , , A and Fowler، نويسنده , , P.W.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2004
  • Pages
    8
  • From page
    174
  • To page
    181
  • Abstract
    Distributed-origin strategies for calculating magnetic response in terms of locally paramagnetic (DZ) or diamagnetic (PZ) induced currents are compared in pure and in modified forms that push the origin towards nearby nuclei (DZ2, PZ2). For visualisation of ring-currents, ipsocentric DZ has practical and conceptual advantages, with interpretation in terms of well-defined orbital contributions, whereas for nuclear shieldings allocentric PZ2 has greater accuracy. Maps are presented for diatropic, paratropic and localised systems: benzene, planarised cyclooctatetraene, borazine, clamped benzenes. All variants give indistinguishable π-maps, but differ in the σ plane, near heavy nuclei. Mixed ipsocentric-mapping/allocentric-property-calculation combines efficiency and insight into magnetic aromaticity.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2004
  • Journal title
    Chemical Physics Letters
  • Record number

    1912702