A COMPUTATIONAL STUDY ON SOME SELENIUM-CONTAINING NAPHTHALENE DERIVATIVES

TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, vol.29, no.5, pp.315-332, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 29 Issue: 5
  • Publication Date: 2009
  • Doi Number: 10.1080/10406630903454844
  • Journal Name: POLYCYCLIC AROMATIC COMPOUNDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.315-332
  • Middle East Technical University Affiliated: Yes

Abstract

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.