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Title: Magnetizabilities of ring-structured molecules, [8]-cyclacene, [8]-BN-cyclacene and [8]-collarene, and their effect on<sup>3</sup>He nuclear shielding tensor
Authors: Somsak Tonmunphean
Atchara Wijitkosoom
Yuthana Tantirungrotechai
Narin Nuttavut
Jumras Limtrakul
Chulalongkorn University
Mahidol University
Kasetsart University
Keywords: Chemistry
Issue Date: 1-Jan-2003
Citation: Bulletin of the Chemical Society of Japan. Vol.76, No.8 (2003), 1537-1541
Abstract: The magnetizabilities of three ring-structured molecules, [8]-cyclacene, [8]-BN-cyclacene, and [8]-collarene, were subsequently calculated at the B3LYP/6-31G* level with the CSGT gauge-origin treatment. The magnetizability of [8]-cyclacene shows a large diamagnetic nature in the direction parallel to the ring cylindrical axis, while the value of [8]-BN-cyclacene is nearly isotropic, and that of [8]-collarene is slightly more diamagnetic in the perpendicular direction than in the parallel direction. A large diamagnetic magnetizability in the parallel direction of [8]-cyclacene arises from the current flow around the ring circumference. The magnetic environment in the ring channel of these three molecules was investigated by calculating the nuclear shielding tensor of the3He atom when the atom moves through the ring channel. The GIAO nuclear shielding tensor changes significantly toward a prolate shape in [8]-cyclacene, but becomes a slightly oblate shape in [8]-BN-cyclacene and [8]-collarene. The changes correlate well with the magnetizabilities of the ring-structured molecules.
ISSN: 00092673
Appears in Collections:Scopus 2001-2005

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