Exploring a simple route from atomic Fukui potentials to molar diamagnetic susceptibility of organic compounds

KAYA S.

Computational and Theoretical Chemistry, cilt.1260, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1260
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.comptc.2026.115731
  • Dergi Adı: Computational and Theoretical Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
  • Anahtar Kelimeler: Chemical reactivity, Group Fukui potential, Magnetic susceptibility, Organic molecules
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Logically, a useful theoretical method should teach the computation of the parameter considered using simple formulae and approaches. In the present paper, we calculated the group Fukui potential of a molecule as the sum of the isolated atom Fukui potentials. After that, we derived a new equation to compute the magnetic susceptibilities of organic compounds based on the new group Fukui potential approach. By dint of the new equation, the magnetic susceptibilities of organic compounds can be easily calculated as so close to experimental values without any complex calculation procedure. The computed results are in good agreement with experimental results. In addition, multiple bond and aromaticity effects on molar diamagnetic susceptibility of organic molecules like alkenes, alkynes and benzene derivatives are clearly presented.