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Computational methods for analysis of an unsaturated carbocycle: heptafulvene

✍ Scribed by Ingo B. Aumüller; Jari Yli-Kauhaluoma


Publisher
Springer
Year
2009
Tongue
English
Weight
476 KB
Volume
126
Category
Article
ISSN
1432-2234

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Computational methods for conformational
✍ Lewin, Anita H.; Sorensen, Jennifer B.; Dustman, John A.; Bowen, J. Phillip 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 282 KB 👁 3 views

A comparative study has been performed to evaluate the ability of a range of computational theories to predict the relative basicity and the Ž . conformations of diamine systems. Specifically, molecular mechanics MM3 , Ž . Ž . semiempirical AM1 , and ab initio Hartree᎐Fock methods have been used in