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Anab initioCI study on the rotational barrier of the allyl anion

✍ Scribed by Remedios González-Luque; Ignacio Nebot-Gil; Manuela Merchán; Francisco Tomás


Book ID
104791881
Publisher
Springer
Year
1986
Tongue
English
Weight
236 KB
Volume
69
Category
Article
ISSN
1432-2234

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Solvent effect on the rotational barrier
✍ Klara Osapay; Gabor Naray-Szabo 📂 Article 📅 1978 🏛 Elsevier Science ⚖ 398 KB

The results of systematic studies, using the CNDO/2-force model of Pulay and Torok, are presented for different methanol-water associations. The influence of the environment on the rotational harrier is discussed in detail. Molecular geometries, charge distributions and hvdration energies are also