Journal article
Conformational flexibility of antifungal atropisomeric strobilurin analogues: a quantum mechanical investigation
Journal of molecular structure. Theochem, v 719(1), pp 69-74
2005
Abstract
Quantum mechanical calculations were performed on novel
N-phenyl-triazolone inhibitors of the mitochondrial bc1 complex. Both conformational flexibility and rotational barrier were examined. For all of the triazolones investigated, there is generally a large inter-ring torsion angle. The rotational barrier varies considerably among these analogues. For example, when a 6-methyl group is substituted on the phenyl ring at a position ortho to the triazolone, the calculated barrier is large enough to allow atropisomers to be stable even at room temperature. The calculated results are in agreement with experimental studies.
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Details
- Title
- Conformational flexibility of antifungal atropisomeric strobilurin analogues: a quantum mechanical investigation
- Creators
- Ya-Jun Zheng - DuPontDaniel A. Kleier - DuPont (United States)
- Publication Details
- Journal of molecular structure. Theochem, v 719(1), pp 69-74
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- [Retired Faculty]
- Web of Science ID
- WOS:000228527600010
- Scopus ID
- 2-s2.0-15944387336
- Other Identifier
- 991019174741704721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical