Delta g: The new aromaticity index based on g-factor calculation applied for polycyclic benzene rings


UCUN F. , TOKATLI A.

CHEMICAL PHYSICS LETTERS, cilt.621, ss.5-11, 2015 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 621
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.cplett.2014.11.053
  • Dergi Adı: CHEMICAL PHYSICS LETTERS
  • Sayfa Sayıları: ss.5-11

Özet

In this work, the aromaticity of polycyclic benzene rings was evaluated by the calculation of g-factor for a hydrogen placed perpendicularly at geometrical center of related ring plane at a distance of 1.2 A. The results have compared with the other commonly used aromatic indices, such as HOMA, NICSs, PDI, FLU, MCI, CTED and, generally been found to be in agreement with them. So, it was proposed that the calculation of the average g-factor as Delta g could be applied to study the aromaticity of polycyclic benzene rings without any restriction in the number of benzene rings as a new magnetic-based aromaticity index. (C) 2014 Elsevier B.V. All rights reserved.