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Theoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanes

✍ Scribed by Josué M. Silla; Matheus P. Freitas


Book ID
119221125
Publisher
Elsevier
Year
2012
Tongue
English
Weight
250 KB
Volume
999
Category
Article
ISSN
2210-271X

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✍ Shingkuo Shih; Robert J. Buenker; Sigrid D. Peyerimhoff 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 868 KB

Ab initio SCF and CI calculations xc reported which find the cyclic conformer of czone to Iic 16 kczl/mole above the preferred (open-chain) form of this substance. Polarization functions ir! the A0 basis set are found to be quite important in this dctcrmination, strongly favorin g the cyclic species