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
Link To Document :
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