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Ab initio studies of structural features not easily amenable to experiment: Part 40. Structural and conformational investigations of 2-butanone and 2-pentanone

✍ Scribed by K. Siam; C. Van Alsenoy; V.J. Klimkowski; J.D. Ewbank; Lothar Schäfer


Book ID
119116148
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
558 KB
Volume
110
Category
Article
ISSN
0166-1280

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Ab initio studies of structural features
✍ 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