Aromaticity and Induced Current Study of C8H8(n+2) (n =-6,-4,-2, 0): In the Viewpoint of Huckel's Rule
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
Makale Türü Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı Journal of Structural Chemistry (Q4)
Dergi ISSN 0022-4766 Wos Dergi Scopus Dergi
Makale Dili İngilizce Basım Tarihi 09-2019
Cilt / Sayı / Sayfa 60 / 9 / 1361–1374 DOI 10.1134/S0022476619090014
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-85073228111&partnerID=MN8TOARS
Özet
The (4n+2)π aromatic systems are studied in variants of C8H8 (n+2) (n = −6, −4, −2, 0) via the localized orbital localization (LOL) and the electron localized function (ELF) by considering the induced current density. In this work, a four-electron dia-tropic (aromatic) ring current for (4n+2)π variants of C8H8 (n+2) (n = −6, −4, −2, 0) and a two-electron paratropic (anti-aromatic) current for (4n)π arepredicted. With the HOMO and LUMO energies and also the HOMO/LUMO overlap in the whole space, it is possible to predict the transition states from delocalized currents in carbocyclic compounds to nitrogen-localized currents in all heterocyclic compounds in viewpoint of aromaticity and antiaromaticity. In addition, NICS and SNICS values confirm the degree of aromaticity and antiaromaticity in these rings.
Anahtar Kelimeler
annulene | aromaticity | diatropic | ELF | induced current density | LOL | paratropic
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 3
Scopus 3
Aromaticity and Induced Current Study of C8H8(n+2) (n =-6,-4,-2, 0): In the Viewpoint of Huckel's Rule

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İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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