A Computational Study on Substituted and Unsubstituted Mono and Diazaanthracenes

Gümüş S., AKBAY M.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.33, sa.5, ss.519-532, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 33 Sayı: 5
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1080/10406638.2013.816975
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.519-532
  • Anahtar Kelimeler: aromaticity, diazaanthracenes, Monoazaanthracenes, NICS, INDEPENDENT CHEMICAL-SHIFTS, FLASH VACUUM PYROLYSIS, TRANSITION STRUCTURES, SEMIEMPIRICAL METHODS, AROMATICITY, DENSITY, ANNOUNCEMENT, OPTIMIZATION, CYCLIZATION, PARAMETERS
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

Substituted (F, Cl, OH, and NO2) diazaanthracene derivatives have been considered theoretically to obtain information about their stabilities and aromaticities. The expected decrease of aromaticity of parent anthracene by mono or diaza substitution has been compensated by substitution of one of the hydrogens of the system by an electronegative atom. The position of the substituent has been proved to be strongly effective on the aromaticity of the structure such that, the aromaticity is enhanced when the susbtituent is closer to the aza points.