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Ab initio studies of structural features not easily amenable to experiment: Part 49. Conformational analysis and molecular structures of ethylenediamine and aminoethanol

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


Book ID
119116729
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
927 KB
Volume
136
Category
Article
ISSN
0166-1280

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Ab initio studies of structural features
✍ V. J. Klimkowski; P. Van Nuffel; L. Van Den Enden; C. Van Alsenoy; H. J. Geise; 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 482 KB

The geometries of several conformations of propanal and butanal have been refined by geometrically unconstrained ab initio gradient relaxation on the 4-21G level. Both compounds possess energy minima at 0-C-C-C torsional angles of 0" and in the 120' region, and energy maxima in the 70" region and at