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Interaction energies between H2O and HX—CH=Y/X=CH—YH for X, Y=CH2, NH or O — the chemical Hamiltonian approach

✍ Scribed by Dake Yu; Raymond A. Poirier; Peter R. Surjan


Book ID
107735080
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
455 KB
Volume
183
Category
Article
ISSN
0009-2614

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The CαC internal rotation in α-alkyl sub
✍ J. J. C. Teixeira-Dias; R. Fausto; L. A. E. Batista de Carvalho 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 946 KB

The C, -C internal rotation in 2-methylpropionic, 2-methylthiopropionic (thiol and thion forms) and 2methyldithiopropionic acids was studied by the ab initio SCF-MO method using 3-21G and 3-21G + d(0.65S) basis sets. Energies and structures of several conformations of these molecules, determined by