A COMPUTATIONAL STUDY ON SOME SELENIUM-CONTAINING NAPHTHALENE DERIVATIVES

TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.29, sa.5, ss.315-332, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 29 Sayı: 5
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1080/10406630903454844
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.315-332
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

A quantum chemical study, based on DFT theory is presented which considers certain selenium-containing naphthalene derivatives, including a keto group together with a Se atom embedded in either a five- or six-membered ring fused with naphthalene moiety. The corresponding enol structures also are considered. The quantum chemical and IR data collected are analyzed and NICS(0) values have been obtained.