DFT calculations of some antimicrobial active 3,4-dihydro-1,4-benzoxazin-3-one derivatives

YILDIZ İ., Tekiner-Gülbaş B. P.

Ankara Universitesi Eczacilik Fakultesi Dergisi, cilt.32, sa.3, ss.165-173, 2003 (Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 32 Sayı: 3
  • Basım Tarihi: 2003
  • Dergi Adı: Ankara Universitesi Eczacilik Fakultesi Dergisi
  • Derginin Tarandığı İndeksler: Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.165-173
  • Anahtar Kelimeler: Antimicrobial activity, Becke3LYP/6-3-1G(d,p), Benzoxazines, DFT, DIMBOA
  • Ankara Üniversitesi Adresli: Evet

Özet

In this study, five antimicrobial active ethyl 3,4-dihydro-6-and/or 7-substituted-3-oxo-2H-1,4-benzoxazine-2-acetate derivatives geometrically have been optimized with DFT in Gaussian-98 at the Becke3LYP/6-3IG(d,p) level. It was discussed the relationships between structures and their activity.