Semi empirical study of a system containing a six-membered ring
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, vol.59, no.11, pp.853-856, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 59 Issue: 11
- Publication Date: 2004
- Doi Number: 10.1515/zna-2004-1121
- Journal Name: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.853-856
- Keywords: six-membered rings, conformational analysis, AM1 calculations, quantum chemical study, PROTON AFFINITIES, TRANSITION-STATES, HARDNESS, MOLECULES
- Ankara University Affiliated: No
Abstract
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.