Semi empirical study of a system containing a six-membered ring


Kara H., Yahsi Y., Elerman Y., Elmali A.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, cilt.59, sa.11, ss.853-856, 2004 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 59 Sayı: 11
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1515/zna-2004-1121
  • Dergi Adı: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.853-856
  • Anahtar Kelimeler: six-membered rings, conformational analysis, AM1 calculations, quantum chemical study, PROTON AFFINITIES, TRANSITION-STATES, HARDNESS, MOLECULES
  • Ankara Üniversitesi Adresli: Hayır

Özet

Semi-empirical AM1 SCF-MO calculations have been used to find the structure optimization and conformational interconversion pathways of a system containing a six-membered ring. The system has the two symmetrical energy-minimum conformations, chair and twist. The chair conformation has the most stable geometry. Some quantum parameters such as HOMO and LUMO energy, the chemical hardness and chemical potential are discussed.