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Ab initio studies of structural features not easily amenable to experiment: Part 37. Structural and conformational investigations of the dicarbonyls glyoxal, biacetyl and oxalic acid

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

Book ID
119116086
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
644 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. 38. Structural and conformational investigations of propanoic, 2-methylpropanoic, and butanoic acid
✍ K. Siam; V. J. Klimkowski; J. D. Ewbank; Lothar Schäfer; C. Van Alsenoy 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 412 KB

The structures and conformational energies of several conformations of propanoic acid, 2-methylpropanoic acid, and butanoic acid were determined by geometrically unconstrained ab initio gradient geometry refinement on the 4-21G level. The O=C-C-C torsional potentials of propanoic acid and butanoic a