Detailed Information
Cited 0 time in 
Cited 0 time in 
Cited 0 time in
Metadata Downloads
The molecular structure and conformation of bicyclo[3.3.1]nonan-9-one: ab initio and DFT calculations
- Authors
- Choo, Jaebum; Kim, Sunghwan; Joo, Hyun; Kwon, Younghi
- Issue Date
- 9-Dec-2002
- Publisher
- ELSEVIER SCIENCE BV
- Keywords
- bicyclo[3.3.1]nonan-9-one; bicyclo[3.3.1]nonane; ab initio method; density functional theory method
- Citation
- JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, v.619, no.1-3, pp 113 - 120
- Pages
- 8
- Journal Title
- JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Volume
- 619
- Number
- 1-3
- Start Page
- 113
- End Page
- 120
- ISSN
- 0166-1280
- Abstract
- Ab initio and density functional theory methods have been applied to investigate the molecular structures and C-13 chemical shifts for bicyclo[3.3.1]nonan-9-one (BNO), and energy differences and barrier potentials between its conformers. The calculated free energy difference (DeltaG(1)) between twin-chair (CC) and boat-chair (BC) conformations is about 1 kcal/mol, while the inversion barrier (DeltaG(1)(double dagger)) between them is about 6 kcal/mol. Because of this small energy difference, BNO might have orientationally, disordered crystal structure with the CC and BC conformers. (C) 2002 Elsevier Science B.V. All rights reserved.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Natural Sciences > Department of Chemistry > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.