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Ab initio studies of structural features not easily amenable to experiment: Part 36. Structural investigation of the relative stability of trans and gauche acetylcholine and comparison with methyl acetate

✍ Scribed by V.J. Klimkowski; Lothar Schäfer; J.N. Scarsdale; C. Van Alsenoy

Book ID
119116085
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
693 KB
Volume
109
Category
Article
ISSN
0166-1280

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Ab initio studies of structural features
Ab initio studies of structural features not easily amenable to experiment. 25. Conformational analysis of methyl propanoate and comparison with the methyl ester of glycine
✍ V. J. Klimkowski; J. N. Scarsdale; Lothar Schäfer 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 419 KB

The molecular geometries of three conformations of methyl propanoate (MEP) (C-C-C=O torsions of O', 120°, and 180') and the potential-energy surfaces of MEP (C-C-C=O torsions) and of the methyl ester of glycine (MEG) (N-C-C=O torsions) have been determined by ab initio gradient calculations at the 4