Conformational transitions and geometry
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Lothar SchΓ€fer; V. J. Klimkowski; Frank A. Momany; H. Chuman; C. Van Alsenoy
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Article
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1984
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Wiley (John Wiley & Sons)
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English
β 672 KB
Energy pathways between the OR, P', Q q , and P-regions of the conformational energy surface of N-acetyl-Wmethylalanyl amide were obtained by SCF ab initio calculations on the 4-21G level, with gradient geometry optimization at each point. The calculations indicate that no barrier exists at this com